Results for:
chemical Classification: heterocyclic compounds

Pyridine-3-carbonitrile

Compound Details

Synonymous names
3-cyanopyridine
Nicotinonitrile
100-54-9
3-PYRIDINECARBONITRILE
pyridine-3-carbonitrile
Nicotinic acid nitrile
3-Pyridinenitrile
3-Pyridylcarbonitrile
3-Azabenzonitrile
3-Cyjanopirydyna
Nitryl kwasu nikotynowego
NSC 17558
DTXSID1026665
CHEBI:86556
MFCD00006372
NSC-17558
X64V0K6260
DTXCID606665
3-Cyjanopirydyna [Polish]
CAS-100-54-9
HSDB 5335
3-Pyridinecarboxylic acid, nitrile
Nitryl kwasu nikotynowego [Polish]
EINECS 202-863-0
BRN 0107711
AI3-15766
UNII-X64V0K6260
3-cyano pyridine
3-Pyridyl cyanide
PncA Inhibitor, 5
Pyridine, 3-cyano-
bmse000622
EC 202-863-0
SCHEMBL28776
5-22-02-00115 (Beilstein Handbook Reference)
Nicotinamidase Inhibitor, 23
3-Pyridinecarbonitrile, 98%
CHEMBL3181972
BDBM92856
NSC17558
Tox21_201669
Tox21_300354
BBL037217
STK046164
3-PYRIDINECARBONITRILE [HSDB]
AKOS000119616
3-Pyridinecarbonitrile; Nicotinonitrile
AC-2424
AM81277
FG-0468
MCULE-9131126037
SB52234
NCGC00248004-01
NCGC00248004-02
NCGC00254450-01
NCGC00259218-01
DB-023674
CS-0003918
NS00008250
EN300-18318
P19604
AC-907/25014098
W-108955
Q18730591
Z57899719
F2108-0102
6C16C9E3-90DC-4565-9F55-F6CC5D13CC33
InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5
Microorganism:

Yes

IUPAC namepyridine-3-carbonitrile
SMILESC1=CC(=CN=C1)C#N
InchiInChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
FormulaC6H4N2
PubChem ID79
Molweight104.11
LogP0.2
Atoms8
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds nitrogen compounds nitriles pyridines aromatic nitrogens heterocyclic compounds
CHEBI-ID86556
Supernatural-IDSN0119584

mVOC Specific Details

Boiling Point
DegreeReference
206.9 °C peer reviewed
Volatilization
The Henry's Law constant for 3-pyridinecarbonitrile is 2.74X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that 3-pyridinecarbonitrile is not expected to volatilize from water and moist soil surfaces(2). 3-Pyridinecarbonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.296 mm Hg(3).
Soil Adsorption
The Koc of 3-pyridinecarbonitrile is estimated as 37(SRC), using a measured log Kow of 0.36(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-pyridinecarbonitrile is expected to have very high mobility in soil(SRC).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno


Dibenzofuran

Compound Details

Synonymous names
dibenzofuran
Dibenzo[b,d]furan
132-64-9
diphenylene oxide
Dibenzofurans
2,2'-Biphenylene oxide
2,2'-Biphenylylene oxide
Dibenzo(b,d)furan
dibenzofurane
(1,1'-Biphenyl)-2,2'-diyl oxide
[1,1'-Biphenyl]-2,2'-diyl oxide
DTXSID2021993
CHEBI:28145
8U54U639VI
NSC-1245
Dibenzol(b,d)furan
DTXCID801993
CAS-132-64-9
CCRIS 1436
HSDB 2163
NSC 1245
EINECS 205-071-3
UNII-8U54U639VI
AI3-00039
dibenzo[bd]furan
Dibenzofuran, 98%
[1,2'-diyl oxide
DIBENZOFURAN [MI]
bmse000548
DIBENZOFURAN [HSDB]
SCHEMBL8207
CHEMBL277497
Dibenzofuran, analytical standard
NSC1245
DIBENZO (b,d) FURAN (purity)
Tox21_202116
Tox21_300052
BDBM50408362
MFCD00004968
STL185574
AKOS000120971
CS-W017802
HY-W017086
MCULE-9430669072
PS-5378
NCGC00164102-01
NCGC00164102-02
NCGC00164102-03
NCGC00254221-01
NCGC00259665-01
AC-19766
Dibenzofuran D8 10 mug/mL in Cyclohexane
DB-042123
D0147
NS00010742
EN300-18022
C07729
Q419513
Q-101160
Z57127512
Dibenzo[b,d]furan, BCR(R) certified Reference Material
8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8
1IT
Microorganism:

Yes

IUPAC namedibenzofuran
SMILESC1=CC=C2C(=C1)C3=CC=CC=C3O2
InchiInChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
FormulaC12H8O
PubChem ID568
Molweight168.19
LogP4.1
Atoms13
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids heterocyclic compounds benzofuran derivatives aromatic compounds ethers
CHEBI-ID28145
Supernatural-IDSN0362403

mVOC Specific Details

Boiling Point
DegreeReference
287 °C peer reviewed
Volatilization
The Henry's Law constant for dibenzofuran is estimated as 2.1X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00248 mm Hg(1), and water solubility, 3.1 mg/l(2). This Henry's Law constant indicates that dibenzofuran is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 7 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 82 days if adsorption is considered(4). Dibenzofuran's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from moist soil surfaces is expected to be attenuated by adsorption to soil(SRC). Dibenzofuran is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of dibenzofuran is estimated as 4,200(SRC), using a log Kow of 4.12(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dibenzofuran is expected to have slight mobility in soil(SRC). Monitoring of dibenzofuran in contaminated groundwater beneath an abandoned creosote facility in Conroe, TX has suggested that leaching of dibenzofuran may be much more important than predicted from estimation methods, although soil from this location had a very low organic content and other co-contaminants present(4). Sorption of creosote compounds (including dibenzofuran) were measured on natural clayey till soil column(5); a Kd of 4.31 l/kg was measured for dibenzofuran (in the presence of other creosote compounds)(5).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADixon et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/GC-MSno


1H-indole

Mass-Spectra

Compound Details

Synonymous names
indole
1H-Indole
120-72-9
2,3-Benzopyrrole
Indol
1-Benzazole
Ketole
1-Azaindene
Benzopyrrole
2,3-Benzopyrole
Indole (natural)
Caswell No. 498B
1-Benzo(b)pyrrole
Indol [German]
FEMA No. 2593
CCRIS 4421
HSDB 599
EPA Pesticide Chemical Code 025000
1H-Benzo[b]pyrrole
Benzo[b]pyrrole
AI3-01540
NSC 1964
EINECS 204-420-7
MFCD00005607
UNII-8724FJW4M5
INDOLUM
DTXSID0020737
CHEBI:16881
8724FJW4M5
NSC-1964
CHEMBL15844
DTXCID40737
Indole 100 microg/mL in Acetonitrile
NCGC00167539-01
INDOLE (USP-RS)
INDOLE [USP-RS]
IND
CAS-120-72-9
benzazole
mono-indole
1-H-indole
Indole, 7
Indole (8CI)
Indole (white flake)
Indole, 98%
1H-Indole (9CI)
INDOLUM [HPUS]
INDOLE [FHFI]
INDOLE [HSDB]
INDOLE [FCC]
INDOLE [MI]
Indole, >=99%
SCHEMBL698
bmse000097
Indole, analytical standard
Indole, >=99%, FG
WLN: T56 BMJ
BIDD:GT0304
SCHEMBL940818
INDOLE BENZO-PYRROLE
SCHEMBL1921769
SCHEMBL9559244
AMY3411
NSC1964
185l
BCP27232
STR01201
Tox21_112536
Tox21_201677
Tox21_302937
BBL011739
BDBM50094702
s6358
STL163380
Indole, 3-Benzopyrrole, 1-benzazole
AKOS000119629
Tox21_112536_1
AT36838
CG-0501
CS-W001132
DB04532
HY-W001132
Indole, puriss., >=98.5% (GC)
MCULE-9442796928
NCGC00167539-02
NCGC00167539-03
NCGC00256348-01
NCGC00259226-01
BP-10563
DS-011308
I0021
NS00010849
EN300-18285
C00463
I-0800
I-0810
Q319541
SR-01000944736
SR-01000944736-1
Z57833933
F2190-0647
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9
82451-55-6
Microorganism:

Yes

IUPAC name1H-indole
SMILESC1=CC=C2C(=C1)C=CN2
InchiInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
FormulaC8H7N
PubChem ID798
Molweight117.15
LogP2.1
Atoms9
Bonds0
H-bond Acceptor0
H-bond Donor1
Chemical Classificationaromatic compounds heterocyclic compounds nitrogen compounds
CHEBI-ID16881
Supernatural-IDSN0346338

mVOC Specific Details

Boiling Point
DegreeReference
254 °CPhysProp
253 deg C @ 762 mm Hg; 128-133 deg C @ 28 mm HgBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 851
Volatilization
The Henry's Law constant for indole is estimated as 5.3X10-7 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.0122 mm Hg(1), and water solubility, 3560 mg/l(2). This value indicates that indole will be essentially nonvolatile from water surfaces(3,SRC). Indole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces should not occur(SRC).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. HOuston,TX: Gulf Publ Co (1994) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Ver 5. College of Pharmacy, University of Arizona - Tucson, AZ. PC Ver (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
A Koc of 187 was measured for indole on a synthetic soil consisting of 88-90% sand, 10% clay and 0-2% humic acid(1). The Koc of indole is estimated as approximately 350(SRC), using a measured log Kow of 2.14(2) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these Koc values suggest that indole has moderate mobility in soil(SRC).
Literature: (1) Rebhun M et al; Water Res 26: 79-84 (1992) (2) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC. p. 6 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.0122 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
MS-MS Spectrum 225355
MS-MS Spectrum 225356
MS-MS Spectrum 183055
MS-MS Spectrum 225360
MS-MS Spectrum 182706
MS-MS Spectrum 225361
MS-MS Spectrum 225351
MS-MS Spectrum 183056
MS-MS Spectrum 225354
MS-MS Spectrum 182708
MS-MS Spectrum 225353
MS-MS Spectrum 182707
MS-MS Spectrum 1047 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4590 - EI-B (MX-1303) Positive
MS-MS Spectrum 1049 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 225352
MS-MS Spectrum 225359
MS-MS Spectrum 225358
MS-MS Spectrum 225362
MS-MS Spectrum 1048 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4592 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 225357
MS-MS Spectrum 4593 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 4591 - EI-B (Unknown) Positive
MS-MS Spectrum 183054
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADolch et al. 2012
ProkaryotaPseudomonas AeruginosaNANADolch et al. 2012
ProkaryotaEscherichia ColiNANAKunze et al. 2013
ProkaryotaEscherichia ColiNANAZhu et al. 2010
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAScotter et al. 2006
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANAAllardyce et al. 2006
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStreptococcus PneumoniaeNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAAhmed et al. 2023
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaEscherichia ColiNANABoots et al. 2014
ProkaryotaEscherichia ColiNANALawal et al. 2018a
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaEscherichia ColiChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
ProkaryotaShigella FlexneriChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
EukaryotaHypoxylon InvadensNADickschat et al. 2018
ProkaryotaShigella SonneiChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaVibrio ParahaemolyticusChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaHyphomonas Sp.swine wastewaterCho et al. 2019
ProkaryotaSphingomonas Sp.swine wastewaterCho et al. 2019
ProkaryotaProteus Vulgarisrhizosphere of lahophyte plant, Glasswort (Salicornia herbacea L.)Yu et al. 2013
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
ProkaryotaLoktanella Sp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.NASchulz and Dickschat 2007
ProkaryotaEnterobacter Sp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.NASchulz and Dickschat 2007
ProkaryotaKlebsiella Sp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.NASchulz and Dickschat 2007
ProkaryotaEscherichia ColiIt is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.NASchulz and Dickschat 2007
ProkaryotaEscherichia ColiRegulation of expression of multi-drug exporter genes and inhibition of biofilm formation of Escherichia coli, Pseudomonas fluorescens and Pseudomonas aeruginosa.NARyan and Dow 2008
ProkaryotaShigella Flexnerin/aNABunge et al. 2008
ProkaryotaSerratia Odoriferan/aNAWeise et al. 2014
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaBurkholderia Anthinan/aNABlom et al. 2011
ProkaryotaBurkholderia Caledonican/aNABlom et al. 2011
ProkaryotaBurkholderia Caribensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Fungorumn/aNABlom et al. 2011
ProkaryotaBurkholderia Gladiolin/aNABlom et al. 2011
ProkaryotaBurkholderia Glathein/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaCellulomonas Udan/aNABlom et al. 2011
ProkaryotaChromobacterium Violaceumn/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNABlom et al. 2011
ProkaryotaPseudomonas Aeruginosan/aNABlom et al. 2011
ProkaryotaPseudomonas Chlororaphisn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaSerratia Proteamaculansn/aNABlom et al. 2011
ProkaryotaStenotrophomonas Rhizophilan/aNABlom et al. 2011
ProkaryotaKlebsiella Pneumoniaen/aNATait et al. 2014
ProkaryotaStaphylococcus Aureusn/aNATait et al. 2014
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia ColiAmerican Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
EukaryotaPuccinia PunctiformisNAConnick and French 1991
EukaryotaAspergillus ClavatusNASeifert and King 1982
ProkaryotaChryseobacterium Sp.nanaTyc et al. 2015
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
EukaryotaMetschnikowia LopburiensisNANALjunggren et al. 2019
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
ProkaryotaBacillus SubtilisNANALee et al. 2023
Enterobacter CloacaeTallon et al. 2023
Klebsiella OxytocaTallon et al. 2023
Enterobacter AgglomeransTallon et al. 2023
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBIMR-MSno
ProkaryotaPseudomonas AeruginosaLBIMR-MSno
ProkaryotaEscherichia ColiLBMCC-IMSno
ProkaryotaEscherichia ColiTSBSESI-MSno
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaEscherichia ColiBacT/ALERT FASIFT-MSno
ProkaryotaEscherichia Colihuman bloodSIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaStaphylococcus AureusBacT/ALERT FASIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStreptococcus PneumoniaeBacT/ALERT FASIFT-MSno
ProkaryotaEscherichia ColiNBTD/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaEscherichia ColiMueller–HintonTD/GC-MSno
ProkaryotaEscherichia ColiASMTD/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaEscherichia ColiTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
ProkaryotaShigella FlexneriTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
EukaryotaHypoxylon InvadensYMG mediumCSLA-GCMSno
ProkaryotaShigella SonneiSodium chloride brothSPME, GC-MSno
ProkaryotaVibrio ParahaemolyticusSodium chloride brothSPME, GC-MSno
ProkaryotaHyphomonas Sp.Luria-Bertani (LB)SPME, GC-MSno
ProkaryotaSphingomonas Sp.Luria-Bertani (LB)SPME, GC-MSno
ProkaryotaProteus VulgarisLB agarSPME, GC-MSyes
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiLB media, rocket lysate, spinach lysateHS-SPME/GC-MSno
ProkaryotaLoktanella Sp.n/an/ano
ProkaryotaEnterobacter Sp.n/an/ano
ProkaryotaKlebsiella Sp.n/an/ano
ProkaryotaEscherichia Colin/an/ano
ProkaryotaShigella Flexnerin/an/ano
ProkaryotaSerratia OdoriferaNBIIHeadspace trapping/ GC-MSno
ProkaryotaBurkholderia AndropogonisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AnthinaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaledonicaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaribensisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlatheiMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCellulomonas UdaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaChromobacterium ViolaceumMR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia Coli LB, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas AeruginosaLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas ChlororaphisLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia ProteamaculansMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaStenotrophomonas RhizophilaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
ProkaryotaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaEscherichia ColiTS brothGC-MS Super Qno
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaPuccinia Punctiformisno
EukaryotaAspergillus Clavatusno
ProkaryotaChryseobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
EukaryotaMetschnikowia Lopburiensisliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
Enterobacter Cloacaetryptone soya broth (TSB) mediaSPME/GC/MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaSPME/GC/MSno
Enterobacter Agglomeranstryptone soya broth (TSB) mediaTenax/GC/MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno


2-(1H-indol-3-yl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
indole-3-acetic acid
87-51-4
indoleacetic acid
3-Indoleacetic acid
Heteroauxin
1H-Indole-3-acetic acid
1H-indol-3-ylacetic acid
2-(1H-Indol-3-yl)acetic acid
Rhizopin
auxin
Rhizopon A
Indol-3-ylacetic acid
3-Iaa
3-(Carboxymethyl)indole
3-Indolylacetic acid
Hexteroauxin
beta-Indoleacetic acid
IAA
indoleacetate
Acetic acid, indolyl-
Heteroauxinhexteroauxiniaa
Indolylacetic acid
beta-Indolylacetic acid
Indolyl-3-acetic acid
omega-Skatole carboxylic acid
Kyselina 3-indolyloctova
(1H-Indol-3-yl)-acetic acid
Indoleacetic acid (VAN)
(indol-3-yl)acetate
CCRIS 1014
EPA Pesticide Chemical Code 128915
Kyselina 3-indolyloctova [Czech]
(indol-3-yl)acetic acid
AI3-24131
2-(3-Indolyl)acetic acid
NSC 3787
2-(indol-3-yl)ethanoic acid
3-Indolylessigsaeure
.alpha.-IAA
.beta.-IAA
3-indole acetic acid
3-Indole-Acetic acid
.beta.-Indoleacetic acid
MFCD00005636
.beta.-Indolylacetic acid
.beta.-Indole-3-acetic acid
CHEMBL82411
(1H-Indol-3-yl)acetic acid
.omega.-Skatole carboxylic acid
DTXSID5020738
CHEBI:16411
.alpha.-Indol-3-yl-acetic acid
Indole--d5-3-acetic--d2 Acid
NSC3787
6U1S09C61L
NSC-3787
3-indoleacetate
DTXCID70738
(1H-indol-3-yl)acetate
CAS-87-51-4
IES
SMR000471855
Indole 3-acetic acid
3-indolyl acetic acid
EINECS 201-748-2
Indolylacetate
b-Indoleacetate
UNII-6U1S09C61L
b-Indolylacetate
3-Indolylacetate
alpha-IAA
beta-Indoleacetate
beta-IAA
1H-Indole-3-acetic acid (9CI)
beta-Indolylacetate
Indol-3-ylacetate
Indolyl-3-acetate
Skatole carboxylate
b-Indoleacetic acid
IAC
b-Indolylacetic acid
Indole-3acetic acid
3-indolyl-acetic acid
1H-Indole-3-acetate
Skatole carboxylic acid
Acid, 6
2-(3-Indolyl)acetate
Indole-3-acetic-t acid
1H-indol-3-acetic acid
Maybridge1_006755
1H-Indole 3-acetic acid
beta-Indole-3-acetic acid
bmse000177
(1H-Indol-3-yl)-acetate
3-Indoleacetic acid, 98%
3-Indoleacetic acid, 99%
Oprea1_602123
SCHEMBL26344
MLS001066408
MLS001331664
MLS001332399
MLS001332400
3-Indolylmethylcarboxylic acid
alpha-Indol-3-yl-acetic acid
Indole-3-acetic acid (8CI)
INDOLEACETIC ACID [MI]
WLN: T56 BMJ D1VQ
[3H]-IAA
3-Indolyl acetic acid 100 microg/mL in Acetonitrile
HMS560L01
AMY2736
INDOLE ACETIC ACID [INCI]
2-(1H-indol-3-yl)-acetic acid
HMS2269G24
HMS3604M04
BCP26623
Tox21_202284
Tox21_302731
BBL009348
BDBM50201883
CCG-51070
s4799
STK397461
AKOS000119890
1H-Indole-3-acetic-a-t acid (9CI)
AC-2974
CG-0522
CS-6287
DB07950
MCULE-9266736782
SDCCGMLS-0066204.P001
3-Indoleacetic acid, >=98.0% (T)
NCGC00247039-01
NCGC00247039-02
NCGC00256391-01
NCGC00259833-01
HY-18569
SY003464
DB-011566
EU-0099905
I0022
NS00014849
3-Indoleacetic acid, technical, >=95% (T)
EN300-17303
C00954
I-1000
I-1040
Q411208
SR-01000596909
2-(1H-indol-3-yl)acetic acid;Indole-3-acetic acid
3-Indoleacetic acid, SAJ special grade, >=98.5%
IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
SR-01000596909-1
SR-01000596909-2
Z56913182
2-(3-Indolyl)acetic acid 3-(Carboxymethyl)-1H-indole
3-Indoleacetic acid, PESTANAL(R), analytical standard
F0722-8837
0A0524AE-D755-4E91-A73A-2AD867FE676A
3-Indoleacetic acid, plant cell culture tested, crystalline
InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13
Microorganism:

Yes

IUPAC name2-(1H-indol-3-yl)acetic acid
SMILESC1=CC=C2C(=C1)C(=CN2)CC(=O)O
InchiInChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
FormulaC10H9NO2
PubChem ID802
Molweight175.18
LogP1.4
Atoms13
Bonds2
H-bond Acceptor2
H-bond Donor2
Chemical Classificationcarboxylic acids heterocyclic compounds nitrogen compounds aromatic compounds
CHEBI-ID16411
Supernatural-IDSN0343365

mVOC Specific Details

MS-Links
MS-MS Spectrum 3569 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 321 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3579 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 12899
MS-MS Spectrum 20546
MS-MS Spectrum 3588 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Positive
MS-MS Spectrum 19573
MS-MS Spectrum 3572 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 3587 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 3575 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 319 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3573 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 12901
MS-MS Spectrum 3578 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 19572
MS-MS Spectrum 320 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3571 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 3589 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3586 - LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) Positive
MS-MS Spectrum 3576 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 19571
MS-MS Spectrum 3577 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 3574 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3570 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 12900
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU279601
Massbank Spectrum MSBNK-Athens_Univ-AU279603
Massbank Spectrum MSBNK-Athens_Univ-AU279604
Massbank Spectrum MSBNK-Athens_Univ-AU279605
Massbank Spectrum MSBNK-Athens_Univ-AU279606
Massbank Spectrum MSBNK-BGC_Munich-RP016601
Massbank Spectrum MSBNK-BGC_Munich-RP016602
Massbank Spectrum MSBNK-BGC_Munich-RP016603
Massbank Spectrum MSBNK-BGC_Munich-RP016611
Massbank Spectrum MSBNK-BGC_Munich-RP016612
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001408
Massbank Spectrum MSBNK-IPB_Halle-PB000510
Massbank Spectrum MSBNK-IPB_Halle-PB000511
Massbank Spectrum MSBNK-IPB_Halle-PB000512
Massbank Spectrum MSBNK-IPB_Halle-PB000513
Massbank Spectrum MSBNK-IPB_Halle-PB000514
Massbank Spectrum MSBNK-Kazusa-KZ000036
Massbank Spectrum MSBNK-Kazusa-KZ000142
Massbank Spectrum MSBNK-Kazusa-KZ000143
Massbank Spectrum MSBNK-Kazusa-KZ000144
Massbank Spectrum MSBNK-Keio_Univ-KO001226
Massbank Spectrum MSBNK-Keio_Univ-KO001227
Massbank Spectrum MSBNK-Keio_Univ-KO001228
Massbank Spectrum MSBNK-Keio_Univ-KO001229
Massbank Spectrum MSBNK-Keio_Univ-KO001230
Massbank Spectrum MSBNK-Keio_Univ-KO003212
Massbank Spectrum MSBNK-Keio_Univ-KO003213
Massbank Spectrum MSBNK-Keio_Univ-KO003214
Massbank Spectrum MSBNK-Keio_Univ-KO003215
Massbank Spectrum MSBNK-Keio_Univ-KO003216
Massbank Spectrum MSBNK-LCSB-LU019051
Massbank Spectrum MSBNK-LCSB-LU019052
Massbank Spectrum MSBNK-LCSB-LU019053
Massbank Spectrum MSBNK-LCSB-LU019054
Massbank Spectrum MSBNK-LCSB-LU019055
Massbank Spectrum MSBNK-LCSB-LU019056
Massbank Spectrum MSBNK-Metabolon-MT000032
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025501
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025502
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025503
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025504
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025505
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT102550
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT102553
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT202550
Massbank Spectrum MSBNK-RIKEN-PR010197
Massbank Spectrum MSBNK-RIKEN-PR010198
Massbank Spectrum MSBNK-RIKEN-PR020128
Massbank Spectrum MSBNK-RIKEN-PR100148
Massbank Spectrum MSBNK-RIKEN-PR100149
Massbank Spectrum MSBNK-RIKEN-PR100570

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPantoea AgglomeransAssociated with plant growth promotion (especially root initiation and elongation)NASergeeva et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPantoea AgglomeransDworkin and Foster minimal salts mediumEthyl-acetate extraction and HPLCno


Pyridine-3-carboxylic Acid

Compound Details

Synonymous names
nicotinic acid
niacin
59-67-6
Pyridine-3-carboxylic acid
3-pyridinecarboxylic acid
vitamin B3
3-Carboxypyridine
wampocap
Niaspan
Acidum nicotinicum
nicolar
Apelagrin
Pellagrin
Akotin
Daskil
Efacin
Pelonin
Linic
nicamin
nicobid
nicocap
Enduracin
Nicodelmine
Niconacid
Nicotinipca
Pellagramin
Direktan
Nicacid
Nicangin
Peviton
Bionic
Diacin
Nicyl
Nyclin
Niac
Vitaplex N
Davitamon PP
Nico-Span
Tega-Span
Nicocidin
Nicocrisina
Niconazid
Nicoside
Nicotamin
Nicotene
Nicovasan
Nicovasen
Nipellen
SK-Niacin
Naotin
Niacor
Nicodon
Niconat
Nicosan 3
Nicosyl
Nicotil
Tinic
3-Carboxylpyridine
Nicotine acid
nicotinate
Slo-niacin
NICO
3-Picolinic acid
Nicotinsaure
Nico-400
Acide nicotinique
Pyridine-beta-carboxylic acid
Nicagin
anti-Pellagra vitamin
Caswell No. 598
PP Factor
Kyselina nikotinova
P.P. factor
Pellagra preventive factor
S115
Nicotinsaure [German]
Acido nicotinico
3-Pyridylcarboxylic acid
m-Pyridinecarboxylic acid
Kyselina nikotinova [Czech]
MFCD00006391
niacine
CCRIS 1902
Pyridine-carboxylique-3
EPA Pesticide Chemical Code 056701
Acide nicotinique [INN-French]
Acido nicotinico [INN-Spanish]
Acidum nicotinicum [INN-Latin]
HSDB 3134
Pyridine-carboxylique-3 [French]
AI3-18994
Pyridinecarboxylic acid, 3-
Niacin [USP]
SR 4390
BRN 0109591
Niacin extended release
Nicotinic acid [INN]
NAH
CHEMBL573
beta-pyridinecarboxylic acid
NSC-169454
MLS000069603
Pyridine-.beta.-carboxylic acid
DTXSID1020932
CHEBI:15940
Niacin (USP)
2679MF687A
P.P. factor-pellagra preventive factor
CAS-59-67-6
NCGC00016268-02
SMR000059024
[5, 6-3H]-niacin
DTXCID10932
Niacin [USAN]
Nicotinicacid
NIO
Niacin (nicotinic acid)
SR-01000722017
EINECS 200-441-0
NIASPAN TITRATION STARTER PACK
NSC 169454
pellagra
Nikotinsaeure
Ncotnc acd
UNII-2679MF687A
preventative factor
antipellagra vitamin
Niaspan (TN)
3-Pyridylcarboxylate
3PyrCOOH
[3H]nicotinic acid
Niacor (TN)
Nicotinic Acid,(S)
[3H]-Nicotinic acid
Spectrum_001063
Nicotinic acid, Ph Eur
NIACIN [VANDF]
NIACIN [HSDB]
NIACIN [INCI]
Nicotinic acid (Niacin)
5-pyridinecarboxylic acid
NIACIN [FCC]
NIACIN [USP-RS]
Opera_ID_1346
Prestwick0_000881
Prestwick1_000881
Prestwick2_000881
Prestwick3_000881
Pyridine-3-carbonic acid
Spectrum2_000006
Spectrum3_000515
Spectrum4_000965
Spectrum5_001287
VITAMIN B-3
3-Pyridyl carboxylic acid
Nicotinic acid-d3(major)
WLN: T6NJ CVQ
3-pyridine carboxylic acid
bmse000104
Nicotinic acid, >=98%
Nicotinic acid, USP grade
EC 200-441-0
SCHEMBL1433
NICOTINIC ACID [MI]
Oprea1_514398
VITAMIN B3 [VANDF]
BSPBio_000662
BSPBio_002069
KBioGR_001309
KBioSS_001543
NIACIN [ORANGE BOOK]
NICOTINIC ACID [JAN]
5-22-02-00057 (Beilstein Handbook Reference)
Nicotinic acid (Vitamin B3)
BIDD:GT0644
DivK1c_000695
Nicotinic acid (JP17/INN)
SIMCOR COMPONENT NIACIN
SPECTRUM1500430
.beta.-Pyridinecarboxylic acid
SPBio_000011
SPBio_002881
ADVICOR COMPONENT NIACIN
NIACIN [USP MONOGRAPH]
NICOTINIC ACID [VANDF]
BPBio1_000730
GTPL1588
GTPL1594
NICOTINIC ACID [MART.]
NICOTINIC ACID [WHO-DD]
NICOTINIC ACID [WHO-IP]
BDBM23515
HMS502C17
KBio1_000695
KBio2_001543
KBio2_004111
KBio2_006679
KBio3_001569
ABT-919
NIACIN COMPONENT OF SIMCOR
NICOTINIC ACID [EMA EPAR]
NINDS_000695
HMS1570B04
HMS1920P17
HMS2091H22
HMS2097B04
HMS2236A05
HMS3259K21
HMS3371E07
HMS3655K08
HMS3714B04
NIACIN COMPONENT OF ADVICOR
Pharmakon1600-01500430
Nicotinic acid, analytical standard
BCP16301
HY-B0143
STR00112
Tox21_110337
Tox21_201420
Tox21_302904
AC8691
BBL037343
CCG-38340
NICOTINIC ACID [EP IMPURITY]
Nicotinic acid, for synthesis, 99%
NSC169454
NSC757241
s1744
STK301803
NICOTINIC ACID [EP MONOGRAPH]
AKOS000118980
Nicotinic acid, >=99.5% (HPLC)
Tox21_110337_1
AM81316
CS-1946
DB00627
MCULE-3788394698
NC00524
Nicotinic Acid 1.0 mg/ml in Methanol
NSC-757241
PS-4255
SDCCGMLS-0066610.P001
IDI1_000695
NCGC00016268-01
NCGC00016268-03
NCGC00016268-04
NCGC00016268-05
NCGC00016268-08
NCGC00016268-09
NCGC00016268-13
NCGC00094734-01
NCGC00094734-02
NCGC00256537-01
NCGC00258971-01
AC-22484
ACIDUM NICOTINICUM [WHO-IP LATIN]
BP-21419
NCI60_001041
Nicotinic acid, NIST(R) SRM(R) 148
Nicotinic acid, plant cell culture tested
SY011111
SBI-0051456.P003
DB-007765
Nicotinic Acid [Matrix for MALDI-TOF/MS]
AB00052050
N0082
N1103
Nicotinic acid 10 microg/mL in Acetonitrile
Nicotinic acid, purum, >=99.0% (HPLC)
NS00003500
SW197229-3
EN300-16693
C00253
D00049
Nicotinic acid, SAJ special grade, >=99.5%
AB00052050-13
AB00052050_14
AB00052050_15
Nicotinic acid, meets USP testing specifications
AC-907/25014105
L001199
METHYL NICOTINATE IMPURITY A [EP IMPURITY]
Nicotinic acid, Vetec(TM) reagent grade, >=98%
Q134658
J-523605
SR-01000722017-2
SR-01000722017-3
SR-01000722017-4
Z56755709
3DDB011E-F3A6-45B6-A2D2-77B2A6E8936E
F2191-0082
Niacin, United States Pharmacopeia (USP) Reference Standard
Nicotinic acid, certified reference material, TraceCERT(R)
Nicotinic acid, European Pharmacopoeia (EP) Reference Standard
Nicotinic acid, matrix substance for MALDI-MS, >=99.5% (HPLC)
InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9
Nicotinic acid, for inorganic trace analysis, >=99.999% (metals basis)
Niacin (Nicotinic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
101113-41-1
Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=98%
Microorganism:

Yes

IUPAC namepyridine-3-carboxylic acid
SMILESC1=CC(=CN=C1)C(=O)O
InchiInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
FormulaC6H5NO2
PubChem ID938
Molweight123.11
LogP0.4
Atoms9
Bonds1
H-bond Acceptor3
H-bond Donor1
Chemical Classificationpyridines aromatic compounds organic acids carboxylic acids acids heterocyclic compounds nitrogen compounds
CHEBI-ID15940
Supernatural-IDSN0296292

mVOC Specific Details

Boiling Point
DegreeReference
NA NA peer reviewed
Volatilization
A pKa of 4.75(1) indicates nicotinic acid will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water surfaces is not expected to be an important fate process(SRC). Nicotinic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a an estimated vapor pressure of 9.4X10-5 mm Hg(SRC), determined from a fragment constant method(2).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of nicotinic acid can be estimated to be 8(SRC). According to a classification scheme(2), this estimated Koc value suggests that nicotinic acid is expected to have very high mobility in soil. The pKa of nicotinic acid is 4.75(3), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005708
Massbank Spectrum MSBNK-Fiocruz-FIO00515
Massbank Spectrum MSBNK-Fiocruz-FIO00516
Massbank Spectrum MSBNK-Fiocruz-FIO00517
Massbank Spectrum MSBNK-Fiocruz-FIO00518
Massbank Spectrum MSBNK-Fiocruz-FIO00519
Massbank Spectrum MSBNK-Kazusa-KZ000065
Massbank Spectrum MSBNK-Kazusa-KZ000167
Massbank Spectrum MSBNK-Keio_Univ-KO001502
Massbank Spectrum MSBNK-Keio_Univ-KO001503
Massbank Spectrum MSBNK-Keio_Univ-KO001504
Massbank Spectrum MSBNK-Keio_Univ-KO001505
Massbank Spectrum MSBNK-Keio_Univ-KO001506
Massbank Spectrum MSBNK-Keio_Univ-KO003587
Massbank Spectrum MSBNK-Keio_Univ-KO003588
Massbank Spectrum MSBNK-Keio_Univ-KO003589
Massbank Spectrum MSBNK-Keio_Univ-KO003590
Massbank Spectrum MSBNK-Keio_Univ-KO003591
Massbank Spectrum MSBNK-LCSB-LU048801
Massbank Spectrum MSBNK-LCSB-LU048802
Massbank Spectrum MSBNK-LCSB-LU048803
Massbank Spectrum MSBNK-LCSB-LU048804
Massbank Spectrum MSBNK-LCSB-LU048805
Massbank Spectrum MSBNK-LCSB-LU048806
Massbank Spectrum MSBNK-Osaka_Univ-OUF00390
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007601
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007602
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007603
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT100760
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT200760
Massbank Spectrum MSBNK-RIKEN-PR010189
Massbank Spectrum MSBNK-RIKEN-PR100045
Massbank Spectrum MSBNK-RIKEN-PR100046
Massbank Spectrum MSBNK-RIKEN-PR100505

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaBHISESI-MSno


Pyridine

Mass-Spectra

Compound Details

Synonymous names
PYRIDINE
Azabenzene
110-86-1
Azine
Pyridin
Piridina
Pirydyna
Pyridin [German]
Pirydyna [Polish]
Piridina [Italian]
RCRA waste number U196
Caswell No. 717
NCI-C55301
FEMA No. 2966
FEMA Number 2966
CCRIS 2926
HSDB 118
CHEBI:16227
CP 32
EINECS 203-809-9
NSC 406123
pyridine-ring
pyridine-
UNII-NH9L3PP67S
NH9L3PP67S
EPA Pesticide Chemical Code 069202
DTXSID9021924
AI3-01240
NSC-141574
NSC-406123
PYRIDINE (15N)
DTXCID101924
EC 203-809-9
MFCD00011732
PYRIDINE (IARC)
PYRIDINE [IARC]
Pyridine [UN1282] [Flammable liquid]
PYRIDINE (USP-RS)
PYRIDINE [USP-RS]
Pyridine, ACS reagent, >=99.0%
Pyridine, ReagentPlus(R), >=99%
UN1282
CEFTAZIDIME IMPURITY F (EP IMPURITY)
CEFTAZIDIME IMPURITY F [EP IMPURITY]
RCRA waste no. U196
CEFTAZIDIME PENTAHYDRATE IMPURITY F (EP IMPURITY)
CEFTAZIDIME PENTAHYDRATE IMPURITY F [EP IMPURITY]
hydropyridine
N-pyridine
pyridine fraction
3-pyridinyl
[pyridine]
2-pyridine
4-pyridine
Pyridine II
Pyridine III
3-Pyridine
Pyridine anhydrous
Azabenzene; Azine
0PY
Pyridine, anhydrous
Pyridine, 99%
Pyridine, ACS reagent
Pyridine, >=99%
Pyridine, HPLC Grade
PYRIDINE [FHFI]
PYRIDINE [HSDB]
PYRIDINE [MI]
bmse000432
Epitope ID:140099
WLN: T6NJ
Pyridine, p.a., 99%
NCIOpen2_002809
NCIOpen2_007786
NCIOpen2_007866
NCIOpen2_007986
NCIOpen2_007999
Pesticide Code: 069202
Pyridine, LR, >=99%
Pyridine, analytical standard
Pyridine, anhydrous, 99.8%
CHEMBL266158
Pyridine, AR, >=99.5%
Pyridine, >=99.5% (GC)
DTXSID101318102
BCP23599
Pyridine, for HPLC, >=99.9%
Tox21_200960
BDBM50176909
NSC141574
NSC406123
Pyridine, anhydrous Water 30ppm Max
STL264195
AKOS000120998
MCULE-4028120692
Pyridine, biotech. grade, >=99.9%
UN 1282
NCGC00091476-01
NCGC00091476-02
NCGC00258513-01
Pyridine, SAJ first grade, >=99.0%
BP-13452
CAS-110-86-1
NCI60_006101
Pyridine, JIS special grade, >=99.5%
Pyridine, p.a., ACS reagent, 99.0%
Pyridine, purification grade, >=99.75%
DB-220141
Pyridine, spectrophotometric grade, >=99%
NS00010113
Q0034
EN300-17264
C00747
A802257
Q210385
J-002482
InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5
F0001-0227
Pyridine, puriss. p.a., ACS reagent, >=99.8% (GC)
Pyridine, suitable for hydroxyl value determination, >=99.5%
Pyridine; Azabenzene; Azine; CP 32; NSC 141574; NSC 406123
Pyridine, Pharmaceutical Secondary Standard; Certified Reference Material
Pyridine, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)
0.25 M Hyacinth BMT solution BMT in anhydrous Acetonitrile, NC-0102 emp Biotech GmbH
Pyridine, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.8% (GC)
Pyridine, puriss., Reag. Ph. Eur., dried, >=99.5% (GC), <=0.0075% water
Solvent Mix Pyridine in ACN (V / V = 60 : 40) NC-0612, GL45 thread emp Biotech GmbH
29761-81-7
Pyridine for oligo synthesis (Water content < 30 ppm) NC-0604 2.5 L GL45 thread emp Biotech GmbH
Microorganism:

Yes

IUPAC namepyridine
SMILESC1=CC=NC=C1
InchiInChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
FormulaC5H5N
PubChem ID1049
Molweight79.1
LogP0.7
Atoms6
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds heterocyclic compounds pyridines nitrogen compounds
CHEBI-ID16227
Supernatural-IDSN0175542

mVOC Specific Details

Boiling Point
DegreeReference
115.2 °C peer reviewed
Volatilization
The Henry's Law constant for pyridine is 1.1X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that pyridine is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 days(SRC). The volatilization half- life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 25 days(SRC). Pyridine's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Pyridine is a weak base with a pKa of 5.23(3), which indicates this compound will partially exist in the protonated form in acidic conditions, and no volatilization from water or moist soil will occur for the cation(SRC). The potential for volatilization of pyridine from dry soil surfaces may exist(SRC) based upon a vapor pressure of 20.8 mm Hg(4).
Literature: (1) Hawthorne SB et al; Environ Sci Technol 19: 922-927 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Bintein S, Devillers J; Chemosphere 28: 1171-88 (1994) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of pyridine is estimated as 50(SRC), using a measured log Kow of 0.65(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that pyridine is expected to have high mobility in soil. The pKa of pyridine is 5.23(4), which indicates that pyridine will partially exist in the protonated form under acidic conditions and cations adsorb more strongly to soil surfaces than neutral molecules(SRC). The adsorption of pyridine to a basic subsoil (pH 8.15, 0.58% organic carbon) is negligible, while in an acidic subsoil (pH 4.85, O.24% organic carbon), the Freundlich adsorption constant was measured to be 5.78 and the slope 0.679(5). This suggests a cationic adsorption mechanism as pyridine is predominantly in its protonated form. Pyridine adsorbs to colloidal particles of sodium montmorillonite and kaolinite, a process which is attributed to cation exchange and is a function of pH(5). Adsorption is at a minimum at pH 1 and 11 and reaches a maximum at pH 4 for the montmorillonite and pH 5.5 for the kaolinite where the adsorption constants are 60 and 10, respectively(6).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 12 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Bintein S, Devillers J; Chemosphere 28: 1171-88 (1994) (5) Felice LJ et al; Quinoline Partitioning In Substance Materials Adsorption, Desorption, and Solute Competition PNL-SA-11728 Battelle Pacific NW Labs pp. 19 (1984) (6) Baker RA, Lu MD; Water Res 5: 839-48 (1971)
Vapor Pressure
PressureReference
20.8 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 4884 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 4883 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 4887 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 225461
MS-MS Spectrum 4888 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 1315 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4889 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 225459
MS-MS Spectrum 225452
MS-MS Spectrum 4882 - EI-B (Unknown) Positive
MS-MS Spectrum 225462
MS-MS Spectrum 225454
MS-MS Spectrum 225463
MS-MS Spectrum 4885 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 225456
MS-MS Spectrum 225457
MS-MS Spectrum 1316 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4886 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 225455
MS-MS Spectrum 4881 - EI-B (MX-1303) Positive
MS-MS Spectrum 1317 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 225453
MS-MS Spectrum 225451
MS-MS Spectrum 225458
MS-MS Spectrum 225460
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
EukaryotaTausonia Pullulansinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaFusarium Sp.NABrock et al. 2011
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
EukaryotaTausonia Pullulansartificial nectar mediaGC-MSno
EukaryotaFusarium Sp.no
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaTuber Melanosporumyes
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno


1H-imidazol-5-ylmethanol

Compound Details

Synonymous names
822-55-9
IMIDAZOLE-4-METHANOL
(1H-Imidazol-4-yl)methanol
4-(Hydroxymethyl)imidazole
1H-Imidazole-4-methanol
1H-imidazol-5-ylmethanol
1H-Imidazol-4-ylmethanol
(3H-Imidazol-4-yl)-methanol
1H-Imidazole-5-methanol
(1H-imidazol-4-yl)-methanol
4-imidazolemethanol
4(5)-(Hydroxymethyl)imidazole
4(5)-Hydroxymethylimidazole
4-HYDROXYMETHYLIMIDAZOLE
(1H-imidazol-5-yl)methanol
CHEBI:28182
QD0132T507
1H-Imidazol-4-ylmethanol; 4-(Hydroxymethyl)imidazole; 4-Imidazolylmethanol; 4-Methylol-1H-imidazole
NSC-39016
4-hydroxymethyl imidazole hydrochloride
UNII-QD0132T507
MZ0
4-imidazole methanol
5-hydroxymethylimidazole
4-hydroxymethyl imidazole
4-Methylol-1H-imidazole
Lopac-H-1877
5-(hydroxymethyl)imidazole
4-IMIDAZOLYLMETHANOL
C05562
1H-imidazol-4-yl-methanol
Lopac0_000603
1H-Imidazol-4-ylmethanol #
(1H-Imidazol-4-yl)methanol,
4-(hydroxymethyl)-1H-imidazole
CHEMBL1397797
DTXSID40231619
IMIDAZOLE-4(OR 5)-METHANOL
MFCD00266718
AKOS005258761
AKOS015951052
4(5)-(Hydroxymethyl)imidazole, 97%
CCG-204692
MCULE-7372960664
PB24669
SDCCGSBI-0050585.P002
NCGC00015502-01
NCGC00015502-02
NCGC00015502-03
NCGC00015502-04
NCGC00015502-05
NCGC00093363-02
AC-23132
AM804377
AS-58725
PD034373
DB-032007
AM20090479
CS-0008531
EN300-50616
W10530
AB-131/25126047
Q-101887
Q-103115
Q27103551
Z234898057
Microorganism:

Yes

IUPAC name1H-imidazol-5-ylmethanol
SMILESC1=C(NC=N1)CO
InchiInChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
FormulaC4H6N2O
PubChem ID1745
Molweight98.1
LogP-0.8
Atoms7
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationaromatic compounds imidazoles heterocyclic compounds alcohols nitrogen compounds
CHEBI-ID28182

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


5,5-diethyl-1,3-diazinane-2,4,6-trione

Compound Details

Synonymous names
barbital
Barbitone
Veronal
5,5-Diethylbarbituric acid
57-44-3
Ethylbarbital
Diemal
Diethylmalonylurea
DEBA
Vesperal
Malonal
Uronal
Diethylbarbitone
Dormonal
Hypnogene
Veroletten
Verolettin
Sedeval
Diethylbarbituric acid
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-
5,5-Diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Barbituric acid, 5,5-diethyl-
Kyselina 5,5-diethylbarbiturova
5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione
diethylmalonyl urea
NSC 31352
CHEBI:31252
5,5-diethyl-1,3-diazinane-2,4,6-trione
NSC-31352
5WZ53ENE2P
Barbitonum
Diemalum
DTXSID5022643
Barbital (VAN)
Barbitale [DCIT]
NCGC00159419-02
NCGC00159419-04
Barbitale
Barbitalum
Barbitalum [INN-Latin]
DTXCID802643
Diethyl-barbituric acid
CAS-57-44-3
Barbital (TN)
CCRIS 7420
Kyselina 5,5-diethylbarbiturova [Czech]
EINECS 200-331-2
UNII-5WZ53ENE2P
BRN 0163999
AI3-02727
Barbital [INN:BAN:JAN:NF]
DEA No. 2145
BARBITAL [INN]
BARBITAL [JAN]
BARBITAL [MI]
BARBITAL [VANDF]
Barbital (JP17/INN)
BARBITAL [MART.]
BARBITAL [WHO-DD]
CHEMBL444
Epitope ID:117124
Barbituric acid,5-diethyl-
Oprea1_012884
Oprea1_497227
SCHEMBL43818
5-24-09-00137 (Beilstein Handbook Reference)
Barbital, 1mg/ml in Methanol
BARBITAL [EP IMPURITY]
BARBITAL [EP MONOGRAPH]
Barbital 0.1 mg/ml in Methanol
Barbital 1.0 mg/ml in Methanol
Pharmakon1600-01900040
WLN: T6VMVMV FHJ F2 F2
NSC31352
Tox21_111650
NSC759567
AKOS015903028
Barbital (1.0mg/ml in Acetonitrile)
Tox21_111650_1
Barbital, BioXtra, >=99.0% (T)
CCG-214014
DB01483
MCULE-2107172999
NSC-759567
5,5-Diethyl-pyrimidine-2,4,6-trione
NCGC00159419-03
SBI-0207064.P001
NS00003391
D01740
AB00443731_03
2,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-
Q412409
SR-01000872752
SR-01000872752-1
W-105467
BRD-K83359602-001-01-5
Barbital, European Pharmacopoeia (EP) Reference Standard
InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13
Microorganism:

Yes

IUPAC name5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(C(=O)NC(=O)NC1=O)CC
InchiInChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
FormulaC8H12N2O3
PubChem ID2294
Molweight184.19
LogP0.6
Atoms13
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationamines carbamides heterocyclic compounds nitrogen compounds
CHEBI-ID31252
Supernatural-IDSN0095177

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


Dibenzothiophene

Compound Details

Synonymous names
dibenzothiophene
132-65-0
Diphenylene sulfide
Dibenzo[b,d]thiophene
9-Thiafluorene
alpha-Thiafluorene
2,2'-Biphenylylene sulfide
Dibenzothiophene [USAN]
Dibenzo(b,d)thiophene
[1,1'-Biphenyl]-2,2'-diyl sulfide
.alpha.-Thiafluorene
NSC-2843
MFCD00004969
(1,1'-Biphenyl)-2,2'-diyl sulfide
Z3D4AJ1R48
DTXSID0047741
CHEBI:23681
NCGC00094646-01
Dibenzothiophene (USAN)
Dibenzothiophene 10 microg/mL in Acetonitrile
DTXCID0027725
C12H8S
Dibenzothiophene, analytical standard
CAS-132-65-0
CCRIS 5307
HSDB 7409
NSC 2843
EINECS 205-072-9
UNII-Z3D4AJ1R48
Dibenzthiophene
AI3-00043
Dibenzo[b]thiophene
Dibenzothiophene-Sulfur
Spectrum_000926
[1,2'-diyl sulfide
Dibenzothiophene, 98%
Spectrum2_001011
Spectrum3_000383
Spectrum4_000504
Spectrum5_000863
Dibenzothiophene, >=99%
SCHEMBL13294
BSPBio_002165
KBioGR_001047
KBioSS_001406
BIDD:GT0331
DivK1c_000393
SPECTRUM1500235
SPBio_001161
DIBENZOTHIOPHENE [HSDB]
DIBENZOTHIOPHENE [IARC]
DIBENZOTHIOPHENE [INCI]
CHEMBL219828
HMS501D15
KBio1_000393
KBio2_001406
KBio2_003974
KBio2_006542
KBio3_001385
NSC2843
NINDS_000393
HMS1920E12
HMS2091K22
HMS3652N11
Pharmakon1600-01500235
HY-B0973
Tox21_111308
Tox21_303415
CCG-40229
NSC756732
s4205
STK367232
AKOS000278427
Tox21_111308_1
AC-1025
CS-4462
FD14022
MCULE-2582244078
NSC-756732
SB66387
IDI1_000393
NCGC00094646-02
NCGC00094646-03
NCGC00094646-04
NCGC00257449-01
AS-12976
SBI-0051339.P003
DB-042124
AM20050251
D0148
NS00003432
SW219819-1
EN300-20188
C20125
D03777
AB00051965_02
AB00051965_03
A936927
Dibenzothiophene, purified by sublimation, >=99%
Q544767
SR-05000002089
Q-101161
SR-05000002089-1
Z104477204
8-thiatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene
InChI=1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8
83R
Microorganism:

No

IUPAC namedibenzothiophene
SMILESC1=CC=C2C(=C1)C3=CC=CC=C3S2
InchiInChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
FormulaC12H8S
PubChem ID3023
Molweight184.26
LogP4.4
Atoms13
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids sulfur compounds heterocyclic compounds aromatic compounds
CHEBI-ID23681
Supernatural-IDSN0159082

mVOC Specific Details

Boiling Point
DegreeReference
332.5 °C peer reviewed
Volatilization
The Henry's Law constant for dibenzothiophene is estimated as 3.4X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 2.05X10-4 mm Hg(1), and water solubility, 1.47 mg/L(2). This Henry's Law constant indicates that dibenzothiophene is expected to volatilize from water surfaces(3). However, volatilization from water surfaces is expected to be severely attenuated by adsorption to suspended solids and sediment in the water column(SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 24 hours when adsorption is neglected(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 16 days when neglecting adsorption(SRC). The volatilization half-life from a model pond is about 217 days when adsorption is considered(4). Dibenzothiophene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur, but adsorption may attenuate this process(SRC). Dibenzothiophene is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of dibenzothiophene was measured in 14 soil and sediment samples collected from the Ohio, Missouri, Mississippi, and Illinois Rivers and their watersheds(1). The adsorption isotherms were determined to be linear over the entire concentration range and adsorption was shown to be strongly correlated with the percentage of organic carbon in the soil and sediment. The Koc values ranged from 5,273 to 18,937 with an average value of 11,120(1). Koc values in the range of 11,584 to 20,535 were calculated for dibenzothiophene from adsorption isotherms using marine sediment obtained from the South China Sea(2). According to a classification scheme(3), these Koc values suggest that dibenzothiophene is expected to be immobile in soil(SRC).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno


1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

Compound Details

Synonymous names
methenamine
Hexamethylenetetramine
100-97-0
Hexamine
Urotropine
Aminoform
Hexamethylenamine
Urotropin
1,3,5,7-Tetraazaadamantane
HMTA
Hexamethylene tetramine
Methenamin
Uritone
Hexamethylenetetraamine
Formamine
Aminoformaldehyde
Ammoform
Ammonioformaldehyde
Antihydral
Cystamin
Cystogen
Duirexol
Hexaform
Metramine
Resotropin
Uratrine
Urodeine
Xametrin
Formin
Heterin
Uramin
Preparation AF
Hexamethyleneamine
Hexilmethylenamine
Hexa-Flo-Pulver
Ekagom H
methenaminum
Hexaloids
Hexaminum
Metenamina
Aceto HMT
Herax UTS
Hexasan
Hexamethylentetramin
Nocceler H
Sanceler H
Formin (heterocycle)
Hexamine (heterocycle)
Vulkacit H 30
Hexamethylentetraminum
Hexamethylentetramine
S 4 (heterocycle)
Hexamethylenetetraminum
Esametilentetramina
1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane
Hexasan (VAN)
Methamin
Caswell No. 482
Uro-phosphate
Sanceler HT
Heksa K
Hexamine Superfine
Nocceler H-PO
Sanceler HT-PO
Hexa (vulcanization accelerator)
Hexa B
1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane
Cohedur H 30
Rhenogran HEXA 80
Thixon 715B
Metenamine
1,3,5,7-Tetraazatricyclo (3.3.1.1(3,7))decane
CCRIS 2297
HSDB 563
Vesaloin
Urisol
HMT
Metenamina [INN-Spanish]
Methenaminum [INN-Latin]
UNII-J50OIX95QV
EINECS 202-905-8
J50OIX95QV
NSC 26346
NSC-26346
Hexamine (JAN)
Hexamine (TN)
EL 10 (corrosion inhibitor)
EPA Pesticide Chemical Code 045501
NSC 403347
CHEBI:6824
INS NO.239
1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane
DTXSID6020692
AI3-09611
Hexamethylenetetramine (aliphatic)
INS-239
1,3,5,7-Tetraazatricyclo(3.3.1.1(sup 37))decane
EL 10
Silver Methenamine
Methenamine (USP/INN)
Methenamine [USP:INN]
1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
NSC-403347
DTXCID00692
H.M.T.
E-239
EC 202-905-8
Formin (the heterocyclic compound)
NSC26346
MFCD00006895
1,3,5,7-Tetraazatricyclo(3.3.1.1(sup 3,7))decane
NCGC00094719-04
E239
HEXAMINE [JAN]
Hexamine Silver
Methenamine (USP:INN)
Metenamina (INN-Spanish)
Methenaminum (INN-Latin)
Methenamine Silver
METHENAMINE (MART.)
METHENAMINE [MART.]
METHENAMINE (USP-RS)
METHENAMINE [USP-RS]
S 4
1,3,5,7-Tetraazatricyclo[3.3.1.1(3,7)]decane
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane
METHENAMINE (EP MONOGRAPH)
METHENAMINE [EP MONOGRAPH]
METHENAMINE (USP MONOGRAPH)
METHENAMINE [USP MONOGRAPH]
1,3,5,7-TETRAAZATRICYCLO(3.3.1.1 SUP(3,7))DECANE
Methenamine [USAN:INN]
CAS-100-97-0
Esametilentetramina [Italian]
Hexamethylentetramin [German]
SMR000857139
hexamethylene-tetramine
NSC403347
SR-05000002024
1,3,5,7-Tetraazatricyclo(3.3.1.1(3,7))decane
1,3,5,7-Tetraazatricyclo[3.3.1.1{3,7}]decane
UN1328
1,3,5,7-Tetraazatricyclo[3.3.1.1(sup 3,7)]decane
metheneamine
Hexamethylamine
Naphthamine
Methamine
Urasal
Carin
HEXAMETHYLENETETRAMINE, ACS
Prestwick_79
Vulkacit H30
1,3,5,7-Tetraazatricyclo[3.3.1.13,7 ]decane
Grasselerator 102
Cystex (Salt/Mix)
37604-90-3
hexam-ethylenetetraamine
hexamethylene tetraamine
Spectrum_000991
METHENAMINE [MI]
Spectrum2_000827
Spectrum3_001730
Spectrum4_000872
Spectrum5_001603
Methenamine (Mandelamine)
METHENAMINE [INN]
Formaldehyde-ammonia 6:4
[16]-Adamazane, INN
component of Uro-Phosphate
METHENAMINE [HSDB]
METHENAMINE [INCI]
Uro-phosphate (Salt/Mix)
1,5,7-Tetraazaadamantane
Hexamethylentetramin(german)
METHENAMINE [VANDF]
Hexamethylenetetramine, 8CI
1,3,5,7-tetraazatricyclo[3.3.1.1?,?]decane
SCHEMBL33785
BSPBio_003380
Hexamethylenetetramine, tech.
KBioGR_001563
KBioSS_001471
METHENAMINE [WHO-DD]
Hexamethylenetetramine [UN1328] [Flammable solid]
MLS001332361
MLS001332362
MLS002207085
DivK1c_000322
SPECTRUM1500394
SPBio_000753
Hexamethylenetetramine, BioXtra
CHEMBL1201270
GTPL10913
HMS501A04
KBio1_000322
KBio2_001471
KBio2_004039
KBio2_006607
KBio3_002600
J01XX05
NINDS_000322
HMS1920L13
HMS2091D08
HMS2233B09
HMS3371O15
HMS3652A05
HMS3715D17
Pharmakon1600-01500394
HY-B0514
STR00289
Tox21_113455
Tox21_201606
Tox21_300502
CCG-40289
Hexamethylenetetramine, LR, >=99%
NSC757101
s3139
STL197471
AKOS000120003
AKOS005169648
Tox21_113455_1
Urotropine 100 microg/mL in Methanol
DB06799
MCULE-8414341610
NSC-757101
IDI1_000322
NCGC00094719-01
NCGC00094719-02
NCGC00094719-03
NCGC00094719-05
NCGC00094719-06
NCGC00094719-08
NCGC00254463-01
NCGC00259155-01
SBI-0051439.P003
H0093
Hexamethylenetetramine, ReagentPlus(R), 99%
NS00006016
SW199604-2
EN300-16855
1,5,7-Tetraazatricyclo[3.3.1.13,7]decane
D00393
Hexamethylenetetramine, ACS reagent, >=99.0%
Q71969
AB00052038_08
AB00052038_09
1,3,5,7-tetraaza-tricyclo[3.3.1.13,7]decane
1,3,5,7-tetraazatricyclo-[3.3.1.13,7]decane
1,3,5,7-tetraazatricyclo[3,3,1,13,7]decane
1,3,5,7-tetraazatricyclo[3.3.1.1,3,7]decane
AE-641/00560026
WLN: T66 B6 A B-C 1B I BN DN FN HNTJ
Hexamethylenetetramine [UN1328] [Flammable solid]
Hexamethylenetetramine, analytical reference material
Hexamethylenetetramine, p.a., ACS reagent, 99.0%
Hexamethylenetetramine, SAJ first grade, >=98.5%
J-000293
J-521456
SR-05000002024-1
SR-05000002024-3
1,3,5,7-tetraaza-tricyclo[3.3.1.1*3,7*]decane
1,3,5,7-Tetraazatricyclo-[3.3.1.1(3,7)]decane
BRD-K30114692-001-10-0
Hexamethylenetetramine, JIS special grade, >=99.0%
F2173-0429
Z362014242
Methenamine, European Pharmacopoeia (EP) Reference Standard
Methenamine, United States Pharmacopeia (USP) Reference Standard
InChI=1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H
Hexamethylenetetramine, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.0%
Microorganism:

Yes

IUPAC name1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1CN(C2)C3
InchiInChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
FormulaC6H12N4
PubChem ID4101
Molweight140.19
LogP0.3
Atoms10
Bonds0
H-bond Acceptor4
H-bond Donor0
Chemical Classificationamines nitrogen compounds heterocyclic compounds
CHEBI-ID6824
Supernatural-IDSN0393080

mVOC Specific Details

Boiling Point
DegreeReference
NA National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
Volatilization
The Henry's Law constant for methenamine is estimated as 3.7X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 6.1X10-4 mm Hg(1), and water solubility, 3.02X10+5 mg/L(2). This Henry's Law constant indicates that methenamine is expected to be essentially nonvolatile from water surfaces(3). Methenamine's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Methenamine is not expected to volatilize from dry soil surfaces(SRC) based on its vapor pressure.
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methenamine can be estimated to be about 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that methenamine is expected to have very high mobility in soil(SRC). The pKa of methenamine is 4.89(3), indicating that this compound will exist partially in cation form in the environment and cations generally adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL2311108839
Massbank Spectrum MSBNK-BAFG-CSL2311108840
Massbank Spectrum MSBNK-BAFG-CSL2311108841
Massbank Spectrum MSBNK-BAFG-CSL2311108842
Massbank Spectrum MSBNK-BAFG-CSL2311108843
Massbank Spectrum MSBNK-BAFG-CSL2311108844
Massbank Spectrum MSBNK-BAFG-CSL2311108845
Massbank Spectrum MSBNK-BAFG-CSL2311108846
Massbank Spectrum MSBNK-Eawag-EQ374601
Massbank Spectrum MSBNK-Eawag-EQ374602
Massbank Spectrum MSBNK-Eawag-EQ374603
Massbank Spectrum MSBNK-Eawag-EQ374604
Massbank Spectrum MSBNK-Eawag-EQ374605
Massbank Spectrum MSBNK-Eawag-EQ374606
Massbank Spectrum MSBNK-Eawag-EQ374607
Massbank Spectrum MSBNK-Eawag-EQ374608
Massbank Spectrum MSBNK-Eawag-EQ374609
Massbank Spectrum MSBNK-Keio_Univ-KO003162
Massbank Spectrum MSBNK-Keio_Univ-KO003163
Massbank Spectrum MSBNK-Keio_Univ-KO003164
Massbank Spectrum MSBNK-Keio_Univ-KO003165
Massbank Spectrum MSBNK-Keio_Univ-KO003166
Massbank Spectrum MSBNK-Waters-WA001414
Massbank Spectrum MSBNK-Waters-WA001415
Massbank Spectrum MSBNK-Waters-WA001416
Massbank Spectrum MSBNK-Waters-WA001417

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSATD/GC-MSno


5-prop-2-enyl-1,3-benzodioxole

Mass-Spectra

Compound Details

Synonymous names
safrole
94-59-7
Safrol
5-Allyl-1,3-benzodioxole
Shikimole
Shikomol
Sassafras
Safrene
Safrole MF
Shikimol
1,3-Benzodioxole, 5-(2-propenyl)-
Allylcatechol methylene ether
5-(2-Propenyl)-1,3-benzodioxole
m-Allylpyrocatechin methylene ether
4-Allyl-1,2-methylenedioxybenzene
Allylpyrocatechol methylene ether
3,4-(Methylenedioxy)allylbenzene
4-Allylpyrocatechol formaldehyde acetal
5-prop-2-enyl-1,3-benzodioxole
1-Allyl-3,4-methylenedioxybenzene
Allyldioxybenzene methylene ether
RCRA waste number U203
Caswell No. 729
1,2-Methylenedioxy-4-allylbenzene
Benzene, 4-allyl-1,2-(methylenedioxy)-
1,3-Benzodioxole, 5-allyl-
CCRIS 553
NSC 11831
Benzene, 1,2-methylenedioxy-4-allyl-
HSDB 2653
EINECS 202-345-4
EPA Pesticide Chemical Code 097901
UNII-RSB34337V9
BRN 0136380
CHEBI:8994
3,4-methylenedioxy-allylbenzene
3-(3,4-Methylenedioxyphenyl)prop-1-ene
DTXSID0021254
AI3-00514
RSB34337V9
NSC-11831
4-Allyl-1,2-(methylenedioxy)benzene
DTXCID601254
(Allyldioxy)benzene methylene ether
5-19-01-00553 (Beilstein Handbook Reference)
NSC11831
1,2-methylenedioxy-4-allyl-Benzene
1-Allyl-3,4-(methylenedioxy)benzene
(1,2-(Methylenedioxy)-4-allyl)benzene
M-ALLYL PYROCATECHINMETHYLENE ETHER
SAFROLE (IARC)
SAFROLE [IARC]
1,3-Benzodioxole, 5-(2-propen-1-yl)-
3-[(3,4-Methylenedioxy)phenyl]-1-propene
5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
SAFROLE (USP-RS)
SAFROLE [USP-RS]
5-allyl-benzo(1,3)dioxole
5-allyl-benzo[1,3]dioxole
Safroles
Safrols
CAS-94-59-7
[1,2-(Methylenedioxy)-4-allyl]benzene
RCRA waste no. U203
Safrol glass
5-allylbenzo[d][1,3]dioxole
4 Allyl 1,2 methylenedioxybenzene
4-Allyl-1,2-methylenedioxybenzenes
Alda-89
Spectrum_001446
Safrole, >=97%
1, 5-allyl-
SAFROLE [MI]
Spectrum2_000775
Spectrum3_001105
Spectrum4_001939
Spectrum5_000843
5-Allylbenzo[1,3]dioxole
1, 5-(2-propenyl)-
5-allyl-benzo-1,3-dioxole
SCHEMBL56828
BSPBio_002810
KBioGR_002319
KBioSS_001926
MLS001056251
DivK1c_001022
SPECTRUM1503620
SPBio_000850
3,4-Methylenedioxy-allybenzene
Safrole, 10mg/ml in Methanol
CHEMBL242273
5-?Allyl-?1,3-?benzodioxole
SCHEMBL13045858
HMS503M05
KBio1_001022
KBio2_001926
KBio2_004494
KBio2_007062
KBio3_002030
NINDS_001022
HMS1922E22
NCI-C00362
3, 4-(Methylenedioxy)allylbenzene
1-Allyl,3,4-methylenedioxy benzene
Tox21_202439
Tox21_300520
MFCD00005841
1,2-(Methylenedioxy)-4-allylbenzene
WLN: T56 BO DO CHJ G2U1
(E)5-1-Propenyl]-1,3-benzodioxole
AKOS016017163
1, 2-(Methylenedioxy)-4-allylbenzene
4-?Allyl-?1,2-?methylenedioxybenzene
4-Allyl-1, 2-(methylenedioxy)benzene
5-Allyl-1,3-benzodioxolerlet DS Base
CCG-214763
FS-3451
SDCCGMLS-0066708.P001
3-(3,4-methylendioxyphenyl)-1-propene
5-(2-propen-1-yl)-1,3-benzodioxole
IDI1_001022
USEPA/OPP Pesticide Code: 097901
NCGC00091122-01
NCGC00091122-02
NCGC00091122-03
NCGC00091122-04
NCGC00091122-05
NCGC00091122-06
NCGC00091122-07
NCGC00254416-01
NCGC00259988-01
AC-34312
SMR001216599
5-(2-Propenyl)-1,3-benzodioxole, 9CI
4-Allyl-1,2-(methylenedioxy)benzene, 8CI
DB-057512
NS00017606
Q412424
SR-05000002392
Safrole, certified reference material, TraceCERT(R)
SR-05000002392-1
BENZENE,1-ALLYL,3,4-METHYLENEDIOXY SAFROLE
4-Allyl-1,2-methylenedioxybenzene; 5-Prop-2-enyl-1,3-benzodioxole
InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H
Microorganism:

No

IUPAC name5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCC1=CC2=C(C=C1)OCO2
InchiInChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
FormulaC10H10O2
PubChem ID5144
Molweight162.18
LogP3
Atoms12
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids ethers heterocyclic compounds cyclic ethers phenylpropenes
CHEBI-ID8994
Supernatural-IDSN0474521

mVOC Specific Details

Boiling Point
DegreeReference
235 °C peer reviewed
Volatilization
The Henry's Law constant for safrole is estimated as 9.1X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that safrole is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5.3 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 42 days(SRC). Safrole's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Safrole is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 0.0706 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ohe S; Computer Aided Data Book of Vapor Pressure. Data Book Publ. Co., Tokyo, Japan (1976)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for safrole can be estimated to be 300(SRC). According to a classification scheme(2), this estimated Koc value suggests that safrole is expected to have moderate mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.0706 mm Hg at 25 deg C /Extrapolated/Ohe S; Computer Aided Data Book of Vapor Pressure. Data Book Publ. Co., Tokyo, Japan (1976)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAntrodia CinnamomeananaLu et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAntrodia CinnamomeaPDAGC/MSyes


4-nitrosomorpholine

Compound Details

Synonymous names
N-NITROSOMORPHOLINE
59-89-2
4-Nitrosomorpholine
Nitrosomorpholine
Morpholine, 4-nitroso-
NMOR
N-Nitrosomorpholin
Morpholine, N-nitroso-
N-Nitrosomorfolin
NCI-C02164
4-Nitroso-morpholine
3L25FO7FN7
DTXSID4021056
CHEBI:76326
NSC-139
DTXCID001056
NSC 139
N-Nitrosomorfolin [Czech]
CAS-59-89-2
N-Nitrosomorpholin [German]
67587-56-8
CCRIS 473
Molsidomine impurity B
HSDB 4308
BRN 0112139
UNII-3L25FO7FN7
N-nitroso morpholine
N-Nitrosomorpholine solution
WLN: T6N DOTJ ANO
N-Nitrosomorpholine (NMOR)
CHEMBL165908
NSC139
SCHEMBL1578515
N-NITROSOMORPHOLINE [MI]
N-NITROSOMORPHOLINE [HSDB]
N-NITROSOMORPHOLINE [IARC]
Tox21_202132
Tox21_302867
MFCD00039710
STL301087
AKOS015903272
NCGC00249174-01
NCGC00256343-01
NCGC00259681-01
BS-17191
SY052130
4-Nitrosomorpholine 0.1 mg/ml in Methanol
4-Nitrosomorpholine 1.0 mg/ml in Methanol
DB-053489
HY-131123
CS-0128913
N0466
NS00010254
C19283
N-Nitrosomorpholine 100 microg/mL in Methanol
T72681
EN300-7323775
Q22138414
Z1255360497
Molsidomine impurity B, European Pharmacopoeia (EP) Reference Standard
Microorganism:

Yes

IUPAC name4-nitrosomorpholine
SMILESC1COCCN1N=O
InchiInChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
FormulaC4H8N2O2
PubChem ID6046
Molweight116.12
LogP-0.4
Atoms8
Bonds0
H-bond Acceptor4
H-bond Donor0
Chemical Classificationnitroso compounds nitrogen compounds morpholines heterocyclic compounds ethers
CHEBI-ID76326
Supernatural-IDSN0473195

mVOC Specific Details

Boiling Point
DegreeReference
224 °C peer reviewed
Volatilization
The Henry's Law constant for N-nitrosomorpholine is 2.45X10-8 atm-cu-m/mol at 37 °C(1). This value indicates that N-nitrosomorpholine will be essentially nonvolatile from water surfaces(2). Although N-nitrosomorpholine's estimated vapor pressure of 0.036 mm Hg at 20 °C(3) and measured Henry's Law constant suggest that volatilization from dry and moist soil is not expected to occur(SRC), inhalation toxicity studies found that N-nitrosomorpholine was volatile at room temperatures with inhalation exposure possible(4).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of N-nitrosomorpholine can be estimated to be 22(SRC). The Koc of N-nitrosomorpholine can be estimated as 4(SRC), using a log Kow of -0.44(2) and a regression-derived equation(1). According to a classification scheme(3), these estimated Koc values suggest that N-nitrosodiethylamine is expected to have very high mobility in soil.
Vapor Pressure
PressureReference
25
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Lactobacillus PlantarumZhang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Lactobacillus PlantarumHabanero pepperGC–IMSno


Compound Details

Synonymous names
Oxirane
ETHYLENE OXIDE
75-21-8
Epoxyethane
1,2-Epoxyethane
Oxacyclopropane
Dihydrooxirene
Oxidoethane
Oxyfume
Ethene oxide
Dimethylene oxide
Amprolene
Anprolene
Anproline
Aethylenoxid
1,2-Epoxyaethan
Merpol
Oxiran
Oxyfume 12
T-Gas
Oxirene, Dihydro-
Ethyleenoxide
Oxiraan
Ethox
Etylenu tlenek
FEMA No. 2433
oxyde d'ethylene
Rcra waste number U115
Caswell No. 443
Qazi-ketcham
ETO
NCI-C50088
Etilene (ossido di)
alpha,beta-Oxidoethane
CCRIS 297
Ethylene (oxyde d')
ENT-26263
ethyleneoxy
HSDB 170
UN 1040
CHEBI:27561
Oxiranyl radical
UNII-JJH7GNN18P
JJH7GNN18P
EINECS 200-849-9
EPA Pesticide Chemical Code 042301
E.O.
AI3-26263
CIBA-GEIGY 9138
DTXSID0020600
EC 200-849-9
epoxide or oxirane
Sterilizing gas ethylene oxide 100%
Oxirane; Ethylene oxide
Oxiraan [Dutch]
ETHYLENE OXIDE (IARC)
ETHYLENE OXIDE [IARC]
ETHYLENE OXIDE (MART.)
ETHYLENE OXIDE [MART.]
Aethylenoxid [German]
Ethyleenoxide [Dutch]
ethyleneoxide
ethylenoxide
Etylenu tlenek [Polish]
Oxide, Ethylene
1,2-Epoxyaethan [German]
1,2-Epoxy ethane
Ethylene (oxyde d') [French]
Ethylene Oxide 1000 microg/mL in Triacetin
Etilene (ossido di) [Italian]
UN1040
RCRA waste no. U115
monooxirane
Oxiranyl
ethylene-oxide
epoxy ethane
Caswell no 443
Fema no 2433
Epitope ID:116215
.alpha.,.beta.-Oxidoethane
ETHYLENE OXIDE [MI]
DTXCID60600
ETHYLENE OXIDE [FHFI]
ETHYLENE OXIDE [HSDB]
Ethylene oxide, >=99.5%
Ethylene oxide, >=99.9%
ALPHA, BETA-OXIDOETHANE
CHEMBL1743219
ETHYLENE OXIDE [WHO-DD]
DTXSID30185475
Ethylene oxide, purum, >=99.8%
c0527
MFCD00014482
AKOS009031564
USEPA/OPP Pesticide Code: 042301
E0647
E0689
E0690
E0692
E0693
InChI=1/C2H4O/c1-2-3-1/h1-2H
NS00005032
C06548
D03474
Q407473
Ethylene oxide 50000 microg/mL in Dichloromethane
Ethylene oxide 10000 microg/mL in Dimethylsulfoxide
E O
Ethylene oxide, or ethlene oxide with nitrogen up to a total pressure of 1Mpa (10 bar) at 50 degrees C
Ethylene oxide, or ethlene oxide with nitrogen up to a total pressure of 1Mpa (10 bar) at 50 degrees C [UN1040] [Poison gas]
Microorganism:

Yes

IUPAC nameoxirane
SMILESC1CO1
InchiInChI=1S/C2H4O/c1-2-3-1/h1-2H2
FormulaC2H4O
PubChem ID6354
Molweight44.05
LogP-0.1
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationcyclic ethers epoxides heterocyclic compounds ethers
CHEBI-ID27561
Supernatural-IDSN0140791

mVOC Specific Details

Boiling Point
DegreeReference
10.6 °C peer reviewed
Volatilization
The Henry's Law constant for ethylene oxide is 1.48X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene oxide is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). Ethylene oxide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.31X10+3 mm Hg(3). Although no data on the volatilization of ethylene oxide from soil could be found, a study of the dissipation of ethylene oxide from fumigated commodities gave half-life values of 4 hr to 17.5 days(4).
Literature: (1) Conway RA et al; Environ Sci Technol 17:107-112 (1983) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1985) (4) Bogyo DA et al; Investigations of Selected Potential Environmental Contaminants: Epoxides. USEPA-560/11-80-005 p. 70-90 (1980)
Soil Adsorption
Koc of ethylene oxide was reported to be 2.20(1). According to a classification scheme(2), this estimated Koc value suggests that ethylene oxide is expected to have very high mobility in soil(SRC).
Literature: (1) Chu W, Chan KH; Sci Total Environ 248: 1-10 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1,310 mm Hg at 25 deg C (extrapolated)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Toyonensisisolate from Irish potato soilsHeenan-Daly et al. 2021
EukaryotaPleurotus Ostreatusnawidespread in many temperate and subtropical forests throughout the world, saprobeLo Cantore et al. 2015
MicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus ToyonensisTSB mediaSPME/GC-MSno
EukaryotaPleurotus OstreatusMEASPME-GCno
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


3-methyl-1H-indole

Mass-Spectra

Compound Details

Synonymous names
3-METHYLINDOLE
3-Methyl-1H-indole
Skatole
83-34-1
Scatole
Skatol
1H-Indole, 3-methyl-
beta-Methylindole
Indole, 3-methyl-
3-MI
3-methyl indole
3-Methyl-4,5-benzopyrrole
FEMA No. 3019
CCRIS 8961
NSC 122024
HSDB 3511
EINECS 201-471-7
.beta.-Methylindole
UNII-9W945B5H7R
SKATOLUM
CHEBI:9171
DTXSID8021775
AI3-24372
9W945B5H7R
MFCD00005627
NSC-122024
DTXCID601775
3-methylindole (skatole)
NCGC00167540-01
Skatole, >=98%
3 Methylindole
CAS-83-34-1
SMR000677925
b-Methylindole
3-methyl-indole
3-?Methylindole
3-methyl-1H-indol
16alpha-Hydroxycortisol
SKATOLUM [HPUS]
3-Methylindole, 98%
SKATOLE [FHFI]
SKATOLE [MI]
bmse000516
SCHEMBL5396
MLS001332537
MLS001332538
WLN: T56 BMJ D1
3-METHYLINDOLE [HSDB]
CHEMBL1329793
HMS2233B05
HMS3371O13
3-Methylindole, analytical standard
BCP00912
Tox21_112537
AM1199
NSC122024
s4959
STK033388
AKOS005254880
Tox21_112537_1
CCG-214598
CG-0502
CS-W007355
HY-W007355
MCULE-8593828076
SB14956
NCGC00167540-03
AC-13010
DB-011225
M0347
NS00013192
EN300-41009
N-TERT-BUTYLBENZENESULFINIMIDOYLCHLORIDE
A15835
C08313
M-3898
P10013
AP-065/40182778
Q412281
BRD-K73824630-001-03-2
Z415653134
InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H
Microorganism:

Yes

IUPAC name3-methyl-1H-indole
SMILESCC1=CNC2=CC=CC=C12
InchiInChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
FormulaC9H9N
PubChem ID6736
Molweight131.17
LogP2.6
Atoms10
Bonds0
H-bond Acceptor0
H-bond Donor1
Chemical Classificationbenzenoids nitrogen compounds heterocyclic compounds aromatic compounds
CHEBI-ID9171
Supernatural-IDSN0469144

mVOC Specific Details

Boiling Point
DegreeReference
265-266 DEG C @ 755 MM HGBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1468
Volatilization
The Henry's Law constant for 3-methylindole is estimated as 2.1X10-6 atm-cu m/mole(SRC) from its extrapolated value for vapor pressure, 0.005 mm Hg(1), and experimental water solubility, 498 mg/l(2). This value indicates that 3-methylindole will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 20 days(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 148 days(3,SRC). 3-Methylindole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces will not be important(SRC).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. NY,NY: Mcgraw-Hill 6th ed (1984) (2) Pearlman RS et al; J Chem ref Data 13: 555-562 (1984) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 3-methylindole is estimated as approximately 600(SRC), using an experimental log Kow of 2.60(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 3-methylindole has low mobility in soil(SRC). The value of Koc may be influenced by the pH of the soil for this compound due to the basic nature of the amine group(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.0055 mm HgPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaCalothrix Sp.It induces the formation of myxospores in Stigmatella aurantiaca.NASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaCalothrix Sp.n/an/ano


1-thiophen-2-ylethanone

Compound Details

Synonymous names
2-ACETYLTHIOPHENE
88-15-3
1-thiophen-2-yl-ethanone
1-(2-Thienyl)ethanone
2-Acetothienone
Methyl 2-thienyl ketone
1-(thiophen-2-yl)ethanone
2-Acetothiophene
Ethanone, 1-(2-thienyl)-
2-acetyl thiophene
2-Thienyl methyl ketone
Ketone, methyl 2-thienyl
1-thiophen-2-ylethanone
alpha-Acetylthiophene
2-Acethylthiophene
1-(2-thienyl)-ethanone
1-(thiophen-2-yl)ethan-1-one
Methyl-2-thienyl ketone
2-Acetylthiophen
NSC 2345
97511-16-5
THIOPHENE,2-ACETYL
CHEMBL401911
5ASO208T20
NSC-2345
MFCD00005442
2-Aceto thiophene
EINECS 201-804-6
BRN 0107910
2acetylthiophene
acetyl-thiophene
2-acetylthiole
AI3-08491
2-Acetyl-thiophene
ACETYLTHIOPHENE
2-Acetylthiophene, 98%
SCHEMBL3798
WLN: T5SJ BV1
2-(ACETYL)THIOFURAN
5-17-09-00387 (Beilstein Handbook Reference)
BIDD:GT0210
UNII-5ASO208T20
1-(2-Thienyl)ethanone, 9CI
DTXSID2058960
NSC2345
CHEBI:179841
2-Acetylthiophene, >=98%, FG
BCP24442
STR01324
BDBM50376211
STL183822
2-Acetylthiophene, analytical standard
AKOS000119817
AC-4918
AM82005
CS-W020047
MCULE-7771755380
PS-3261
HY-20585
DB-038374
A0724
NS00022862
EN300-17951
W18336
A842486
Q-100875
Q27261757
Z57127896
F0001-2186
InChI=1/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H
Microorganism:

Yes

IUPAC name1-thiophen-2-ylethanone
SMILESCC(=O)C1=CC=CS1
InchiInChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
FormulaC6H6OS
PubChem ID6920
Molweight126.18
LogP1.2
Atoms8
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds heterocyclic compounds aromatic ketones ketones sulfur compounds
CHEBI-ID179841
Supernatural-IDSN0423348

mVOC Specific Details

Boiling Point
DegreeReference
213 median
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


Quinoline

Mass-Spectra

Compound Details

Synonymous names
QUINOLINE
91-22-5
1-Benzazine
1-Azanaphthalene
Chinolin
Chinoleine
Chinoline
Quinolin
Leucol
Leukol
Benzopyridine
2,3-Benzopyridine
Benzo(b)pyridine
Benzo[b]pyridine
USAF EK-218
1-Benzine
Quinoline-3-D
Quinoline-4-D
Quinoline-5-D
Quinoline-6-D
Quinoline-7-D
FEMA No. 3470
Quinoline-8-D
B 500
CCRIS 547
NSC 3396
HSDB 121
DTXSID1021798
CHEBI:17362
Quinoline (8CI,9CI)
AI3-01241
B-500
EINECS 202-051-6
UNII-E66400VT9R
E66400VT9R
NSC-3396
CHEMBL14474
DTXCID401798
EC 202-051-6
15793-82-5
15793-83-6
15793-84-7
15793-85-8
15793-86-9
15793-87-0
QUINOLINE (IARC)
QUINOLINE [IARC]
Chinolin [Czech]
Benzopyridine (VAN)
Quinoline-
CAS-91-22-5
UN2656
hydroquinoline
4-quinolinyl
1-Benzazene
Quinoline [UN2656] [Poison]
1-AZANAPTHALENE
Quinoline, >=97%
Quinoline, >=99%
QUINOLINE [MI]
QUINOLINE [FHFI]
QUINOLINE [HSDB]
Quinoline > 90% grade
Epitope ID:140096
BENZO (B) PYRIDINE
SCHEMBL2774
NCIOpen2_007906
WLN: T66 BNJ
MLS002303065
BIDD:ER0666
Quinoline, analytical standard
SCHEMBL483852
SCHEMBL1193639
SCHEMBL3311562
SCHEMBL8571823
Quinoline, reagent grade, 96%
Quinoline, reagent grade, 98%
FEMA 3470
NSC3396
Quinoline, redistilled from glass
DTXSID301317900
HMS2271F08
Quinoline [UN2656] [Poison]
Quinoline, for synthesis, 96.0%
AMY38997
STR01546
Tox21_201478
Tox21_300068
BBL011390
BDBM50047015
MFCD00006736
MFCD31699982
MFCD31699983
MFCD31699984
MFCD31699985
MFCD31699986
MFCD31699987
s6369
STL146493
Quinoline 500 microg/mL in Methanol
AKOS000119139
MCULE-2825394284
UN 2656
NCGC00091190-01
NCGC00091190-02
NCGC00091190-03
NCGC00091190-04
NCGC00254119-01
NCGC00259029-01
Quinoline, SAJ first grade, >=94.0%
SMR000112309
SY246281
SY246329
SY246330
SY246331
SY246332
SY246333
Quinoline, JIS special grade, >=95.0%
DB-057248
NS00010850
Q0011
Q0085
EN300-19120
C06413
D97671
AE-641/01960007
Q408384
J-524185
F0001-2218
Z104472852
InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7
31177-31-8
54978-41-5
Microorganism:

Yes

IUPAC namequinoline
SMILESC1=CC=C2C(=C1)C=CC=N2
InchiInChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
FormulaC9H7N
PubChem ID7047
Molweight129.16
LogP2
Atoms10
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds heterocyclic compounds nitrogen compounds benzenoids
CHEBI-ID17362
Supernatural-IDSN0349869

mVOC Specific Details

Boiling Point
DegreeReference
237.7 °C peer reviewed
Volatilization
The Henry's Law constant for quinoline is estimated as 1.7X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.06 mm Hg(1), and water solubility, 6,110 mg/l(2). This Henry's Law constant indicates that quinoline is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 25 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 186 days(SRC). Quinoline is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Smith JH et al; Environmental pathways of selected chemicals in freshwater systems. Part II. Athens, GA: USEPA-600/7-78-074 (1978) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The measured log Koc for quinoline is 2.84(1). The adsorption coefficients of quinoline to Ca-montmorillonite and creek sediments are 7.3 and 10.9, respectively(2). A Koc of 43 was reported using low-organic-carbon subsurface materials(11). According to a classification scheme(3), these Koc values suggest that quinoline is expected to have very high mobility in soil. Quinoline was found to be relatively mobile using a Danish sandy soil(10). Intensity of quinoline added to a natural sand aquifer on the Canadian Air Force Base Borden, Ontario, Canada via a field study using coal tar creosote were found to increase after 278 days, about 25 m from the croesote source, added at an initial concn of 10.1 g/kg creosote(4). Aromatic amines are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group(7,8), suggesting that mobility may be much lower in some soils(SRC). The pKa of quinoline is 4.90(5), indicating that this compound will partially exist in the protonated form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts(6); therefore, adsorption increases with increasing soil acidity(11). Sorption onto airborne particulates has been observed(9). A Kd value of 0.83 was measured using a Danish sandy soil from Lundgaard, Jutland, characterized by 2.47% organic carbon content, 80.2% sand, 13.2% silt, 4.8% clay, and a pH of 5.8(10).
Literature: (1) Borisover MD, Graber ER; Chemosphere 34: 1761-76 (1997) (2) Reinhold KA et al; Adsorption of energy-related organic pollutants: A literature review USEPA-600/3-79-086 (1979) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Fowler MG et al; Org Geochem 22: 641-9 (1994) (5) Weast TC et al; CRC Handbook of Chemistry and Physics. 66th ed. Boca Raton, FL: CRC Press (1985) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals; Boethling RS, Mackay D, eds, Baca Raton, FL: Lewis Publ (2000) (7) Bollag JM et al; J Agric Food Chem 26: 1302-6 (1978) (8) Adrian P et al; Chemosphere 18: 1599-1609 (1989) (9) Dong MW et al; Environ Sci Technol 11: 612-8 (1977) (10) Thomsen AB et al; Environ Sci Technol 33: 2891-8 (1999) (11) Zachara JM et al; Environ Sci Technol 20: 620-7 (1986)
Vapor Pressure
PressureReference
0.06 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU252601
Massbank Spectrum MSBNK-Athens_Univ-AU252602
Massbank Spectrum MSBNK-Athens_Univ-AU252603
Massbank Spectrum MSBNK-Athens_Univ-AU252604
Massbank Spectrum MSBNK-Athens_Univ-AU252606
Massbank Spectrum MSBNK-BAFG-CSL23111027344
Massbank Spectrum MSBNK-BAFG-CSL23111027345
Massbank Spectrum MSBNK-BAFG-CSL23111027346
Massbank Spectrum MSBNK-BAFG-CSL23111027347
Massbank Spectrum MSBNK-BAFG-CSL23111027348
Massbank Spectrum MSBNK-BAFG-CSL23111027349
Massbank Spectrum MSBNK-BAFG-CSL23111027350
Massbank Spectrum MSBNK-BAFG-CSL23111027351
Massbank Spectrum MSBNK-BAFG-CSL23111027352
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000486
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001634
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003494
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007402
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008861
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010829
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010830
Massbank Spectrum MSBNK-Keio_Univ-KO003952
Massbank Spectrum MSBNK-Keio_Univ-KO003953
Massbank Spectrum MSBNK-Keio_Univ-KO003954
Massbank Spectrum MSBNK-Keio_Univ-KO003955
Massbank Spectrum MSBNK-Keio_Univ-KO003956
Massbank Spectrum MSBNK-UFZ-WANA411701AD6CPH
Massbank Spectrum MSBNK-UFZ-WANA411703B085PH
Massbank Spectrum MSBNK-UFZ-WANA411705070APH
Massbank Spectrum MSBNK-UFZ-WANA411711C9CFPH
Massbank Spectrum MSBNK-UFZ-WANA411713D9F1PH
Massbank Spectrum MSBNK-UFZ-WANA4117155BE0PH
Massbank Spectrum MSBNK-UFZ-WANA4117213166PH
Massbank Spectrum MSBNK-UFZ-WANA4117237762PH
Massbank Spectrum MSBNK-UFZ-WANA411725AF82PH

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno


Methyl Pyridine-3-carboxylate

Mass-Spectra

Compound Details

Synonymous names
METHYL NICOTINATE
93-60-7
methyl pyridine-3-carboxylate
Nikomet
Methylnicotinate
Nicotinic acid methyl ester
Methyl-nicotinate
Nicometh
Methyl 3-pyridinecarboxylate
3-(Methoxycarbonyl)pyridine
3-Pyridinecarboxylic acid, methyl ester
Heat spray
3-Picolinic acid methyl ester
Nicotinic acid, methyl ester
3-(Carbomethoxy)pyridine
m-(Methoxycarbonyl)pyridine
FEMA No. 3709
Methyl nicotinate [USAN]
NSC 13126
3PyrCOOMe
Heat spray (TN)
3-Carbomethoxypyridine
NSC-13126
7B1AVU9DJN
Methyl nicotinate (USAN)
3-Pyridinecarboxylic acid methyl ester
DTXSID7044471
MFCD00006388
NCGC00159479-02
Methyl ester of pyridine-3-carboxylic acid
WLN: T6NJ CVO1
DTXCID5024471
CAS-93-60-7
EINECS 202-261-8
UNII-7B1AVU9DJN
BRN 0113951
AI3-19241
methyl nicotinoate
nicotinato de metila
nicotinato de metilo
nicotinato di metile
nicotinate de methyle
Methyl nicotinate, 99%
methylpyridine-3-carboxylate
SCHEMBL24566
5-22-02-00059 (Beilstein Handbook Reference)
METHYL NICOTINATE [MI]
CHEMBL379845
METHYL NICOTINATE [FHFI]
METHYL NICOTINATE [INCI]
FEMA 3709
METHYL NICOTINATE [VANDF]
CHEBI:134761
METHYL NICOTINATE [MART.]
Methyl nicotinate, >=99%, FG
HMS1775A18
METHYL NICOTINATE [WHO-DD]
CS-D1355
HY-B1695
NSC13126
Tox21_111702
Tox21_302038
NSC403799
s6231
STK803258
Methyl nicotinate, analytical standard
AKOS000119439
Tox21_111702_1
DB13882
GS-3032
MCULE-2161067131
NSC-403799
METHYL NICOTINATE [EP MONOGRAPH]
pyridine-3-carboxylic acid methyl ester
NCGC00159479-03
NCGC00159479-05
NCGC00255708-01
AC-22482
DB-031973
AM20061626
N0086
NS00013858
EN300-17782
Methyl nicotinate Methyl 3-pyridinecarboxylate
Methyl nicotinate, puriss., >=99.0% (GC)
D04991
D87532
AC-907/25014170
SR-01000944497
Q-201381
Q3341206
SR-01000944497-1
METHYL NICOTINATE;METHYL 3-PYRIDINECARBOXYLATE
Z57036282
F0001-2240
Methyl nicotinate, European Pharmacopoeia (EP) Reference Standard
InChI=1/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H
Methyl Nicotinate, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namemethyl pyridine-3-carboxylate
SMILESCOC(=O)C1=CN=CC=C1
InchiInChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
FormulaC7H7NO2
PubChem ID7151
Molweight137.14
LogP0.8
Atoms10
Bonds2
H-bond Acceptor3
H-bond Donor0
Chemical Classificationaromatic compounds heterocyclic compounds esters benzenoids nitrogen compounds
CHEBI-ID134761
Supernatural-IDSN0454881

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium BovisNANASyhre and Chambers 2008
ProkaryotaMycobacterium TuberculosisNANASyhre and Chambers 2008
ProkaryotaMycobacterium Tuberculosisn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium BovisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium BovisBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium Tuberculosissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium Bovissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MSno


2H-benzotriazole

Mass-Spectra

Compound Details

Synonymous names
1H-Benzotriazole
Benzotriazole
95-14-7
1,2,3-BENZOTRIAZOLE
1H-Benzo[d][1,2,3]triazole
2H-Benzotriazole
Azimidobenzene
1H-1,2,3-Benzotriazole
Aziminobenzene
Benztriazole
Benzisotriazole
Benzene azimide
Cobratec #99
2,3-Diazaindole
1,2-Aminoazophenylene
1,2,3-Triazaindene
2H-benzo[d][1,2,3]triazole
Cobratec 99
273-02-9
1,2,-Aminozophenylene
1,2,3-Triaza-1H-indene
Cobratec 35G
NSC-3058
1,2,3-1h-benzotriazole
Verzone Crystal
NCI-C03521
Kemitec TT
Rusmin R
Seetec BT
CCRIS 78
27556-51-0
DTXSID6020147
U-6233
CHEBI:75331
HSDB 4143
EINECS 202-394-1
UNII-86110UXM5Y
BRN 0112133
AI3-15984
86110UXM5Y
MFCD00005699
DTXCID00147
EC 202-394-1
4-26-00-00093 (Beilstein Handbook Reference)
1H-Benzotriazol
Benzotriazole (VAN)
Entek
BtaH
CAS-95-14-7
Pseudoazimidobenzene
Irgastab I 489
1,2,3-Benzotriazole,1H-benzo[d][1,2,3]triazole
azaindazole
benzotriazol
ISK 3
aza-indazole
3uzj
1 h-benzotriazole
1,3-Triazaindene
0CT
1,3-Benzotriazole
Cobratec No. 99
1,2-Aminozophenylene
1,2,3-Benztriazole
1H-1,3-Benzotriazole
1,3-Triaza-1H-indene
1H-Benzotriazole (VAN8C
WLN: T56 BMNNJ
SCHEMBL8956
1H-BT
BENZOTRIAZOLE [INCI]
MLS002302971
CHEMBL84963
1H-benzo-[1,2,3]triazole
D 32-108
1H-BENZOTRIAZOLE [MI]
BDBM36293
NSC3058
Benzotriazole, analytical standard
HMS3091M10
AMY37120
Benzotriazole, reagent grade, 97%
CS-D1407
HY-Y0688
STR01561
Tox21_201501
Tox21_302934
BDBM50234613
STL281967
Benzotriazole, ReagentPlus(R), 99%
1,2,3-BENZOTRIAZOLE [HSDB]
1H-Benzotriazole, >=98.0% (N)
4-HYDROXY-2-METHOXYBENZYLAMINE
AKOS000119181
AKOS025396849
MCULE-2848618742
PS-3644
NCGC00091322-01
NCGC00091322-02
NCGC00091322-03
NCGC00256574-01
NCGC00259052-01
BP-21454
SMR001252218
DB-022595
B0094
NS00010261
Benzotriazole, Vetec(TM) reagent grade, 98%
EN300-17964
D77352
AB00374479-06
AC-907/34124039
Q220672
W-100172
Z57127352
F2190-0645
InChI=1/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9
BTR
Microorganism:

Yes

IUPAC name2H-benzotriazole
SMILESC1=CC2=NNN=C2C=C1
InchiInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
FormulaC6H5N3
PubChem ID7220
Molweight119.12
LogP1
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationnitrogen compounds benzenoids heterocyclic compounds aromatic compounds triazoles
CHEBI-ID75331
Supernatural-IDSN0313470

mVOC Specific Details

Boiling Point
DegreeReference
204 °C peer reviewed
Volatilization
The Henry's Law constant for 1,2,3- benzotriazole is estimated as 3.2X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 0.04 mm Hg(1), and water solubility, 19,800 mg/l(1). This Henry's Law constant indicates that 1,2,3-benzotriazole is expected to be essentially nonvolatile from water surfaces(2). 1,2,3-Benzotriazole is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1). The pKa of benzotriazole is 8.37(3), indicating that this compound will exist in the cation form in the environment. Volatilization from dry or moist soil surfaces is not expected to be an important fate process because the cation is not expected to volatilize.
Literature: (1) Davis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. Washington, DC: USEPA-560/ 2-77-001 (1977) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)
Soil Adsorption
The Koc of 1,2,3-benzotriazole is estimated as 145(SRC), using a log Kow of 1.44(1) and a regression-derived equation(2). According to a classification scheme(3), these estimated Koc values suggests that 1,2,3- benzotriazole is expected to have high mobility in soil. However, mobility of 1,2,3-benzotriazole will be affected by pH(2): the pKa of benzotriazole is 8.37(4), indicating that this compound will exist in the cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 18 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)
Vapor Pressure
PressureReference
4.0X01-2 mm Hg @ 20 deg CDavis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. USEPA-560/2-77-001. Washington, DC: US EPA (1977)
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Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Sp.n/aNABlom et al. 2011
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaBurkholderia Anthinan/aNABlom et al. 2011
ProkaryotaBurkholderia Caryophyllin/aNABlom et al. 2011
ProkaryotaBurkholderia Cepacian/aNABlom et al. 2011
ProkaryotaBurkholderia Fungorumn/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Hospitan/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Phenaziniumn/aNABlom et al. 2011
ProkaryotaBurkholderia Phenoliruptrixn/aNABlom et al. 2011
ProkaryotaBurkholderia Phytofirmansn/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Saccharin/aNABlom et al. 2011
ProkaryotaBurkholderia Terricolan/aNABlom et al. 2011
ProkaryotaBurkholderia Thailandensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Xenovoransn/aNABlom et al. 2011
ProkaryotaChromobacterium Violaceumn/aNABlom et al. 2011
ProkaryotaPseudomonas Aeruginosan/aNABlom et al. 2011
ProkaryotaPseudomonas Fluorescensn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaSerratia Marcescensn/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaSerratia Proteamaculansn/aNABlom et al. 2011
ProkaryotaStenotrophomonas Rhizophilan/aNABlom et al. 2011
ProkaryotaBacillus CereusRhizosphereBlom et al. 2011
ProkaryotaBurkholderia CepaciaRhizosphereBlom et al. 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Sp.LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AndropogonisLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AnthinaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaryophylliMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CepaciaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia HospitaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenaziniumLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenoliruptrixLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhytofirmansLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia SacchariLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia TerricolaLB and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia ThailandensisLB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia XenovoransLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaChromobacterium ViolaceumLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas AeruginosaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas FluorescensLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia MarcescensLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaLB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia ProteamaculansLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaStenotrophomonas RhizophilaLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBacillus CereusLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes
ProkaryotaBurkholderia CepaciaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes


1-benzothiophene

Mass-Spectra

Compound Details

Synonymous names
Benzo[b]thiophene
Thianaphthene
1-Benzothiophene
95-15-8
BENZOTHIOPHENE
Benzothiofuran
Thionaphthene
1-Thiaindene
Thianaphtene
Thianaphthen
1-benzothiophen
BENZO(B)THIOPHENE
Benzothiophen
Benzothiophene-5-D
2,3-Benzothiophene
11095-43-5
Benzo[b]thiophene-D6
MFCD00005864
NSC 47196
CHEMBL87112
CHEBI:35858
NSC-47196
073790YQ2G
13730-27-3
C8H6S
Thianaftene
Thianapthene
UNII-073790YQ2G
hydrobenzothiophene
benzo[b]-thiophene
EINECS 202-395-7
Thianaphthene, 95%
Thianaphthene, 98%
AI3-15523
THIANAPHTHENE [MI]
SCHEMBL7023
BIDD:GT0845
DTXSID2052736
CS-D1193
NSC47196
BDBM50167948
GEO-00284
MFCD31699976
STK053859
AKOS005258172
MCULE-7277751906
PS-5775
SY246286
AM20041456
B0093
NS00020042
EN300-36787
A845195
A847764
Q419709
Q-100899
F0001-2267
Z370711590
InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6
Microorganism:

Yes

IUPAC name1-benzothiophene
SMILESC1=CC=C2C(=C1)C=CS2
InchiInChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
FormulaC8H6S
PubChem ID7221
Molweight134.2
LogP3.1
Atoms9
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids heterocyclic compounds sulfur compounds aromatic compounds
CHEBI-ID35857
Supernatural-IDSN0081749

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
EukaryotaTuber BrumaleFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
EukaryotaTuber Brumalemicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names
BENZOTHIAZOLE
95-16-9
BENZO[D]THIAZOLE
1,3-Benzothiazole
Benzosulfonazole
1-Thia-3-azaindene
Vangard BT
benzothiazol
USAF EK-4812
FEMA No. 3256
CHEBI:45993
O-2857
MFCD00005775
G5BW2593EP
DTXSID7024586
NSC-8040
BT
DTXCID204586
benzthiazole
FEMA Number 3256
CAS-95-16-9
CCRIS 7893
HSDB 2796
NSC 8040
EINECS 202-396-2
BRN 0109468
UNII-G5BW2593EP
s-benzothiazole
AI3-05742
Benzothiazole, 96%
1,3-Benzothiazole #
BENZOTHIAZOLE [MI]
Epitope ID:138946
EC 202-396-2
SCHEMBL8430
BENZOTHIAZOLE [FHFI]
BENZOTHIAZOLE [HSDB]
WLN: T56 BN DSJ
4-27-00-01069 (Beilstein Handbook Reference)
MLS001050134
Benzothiazole, >=96%, FG
CHEMBL510309
SCHEMBL9304593
NSC8040
Benzothiazole, analytical standard
AMY23315
Tox21_201853
Tox21_303232
BDBM50444460
LT0034
STL268890
AKOS000120178
AC-3297
CS-W013350
FS-4155
HY-W012634
MCULE-5257468117
NCGC00091399-01
NCGC00091399-02
NCGC00257070-01
NCGC00259402-01
BOT
SMR001216577
DB-057562
B0092
NS00000291
Benzothiazole, Vetec(TM) reagent grade, 96%
EN300-19148
D77749
AC-907/25014160
Q419096
Q-100900
F0001-2268
Z104472964
InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5
Microorganism:

Yes

IUPAC name1,3-benzothiazole
SMILESC1=CC=C2C(=C1)N=CS2
InchiInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
FormulaC7H5NS
PubChem ID7222
Molweight135.19
LogP2
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds benzenoids heterocyclic compounds thiazoles aromatic compounds sulfur compounds
CHEBI-ID45993
Supernatural-IDSN0150933

mVOC Specific Details

Boiling Point
DegreeReference
227-228 DEG C AT 765 MM HGBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186
Volatilization
The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
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Massbank Spectrum MSBNK-UFZ-UF420801
Massbank Spectrum MSBNK-UFZ-UF420802
Massbank Spectrum MSBNK-UFZ-UF420803
Massbank Spectrum MSBNK-UFZ-WANA042101AD6CPH
Massbank Spectrum MSBNK-UFZ-WANA042103B085PH
Massbank Spectrum MSBNK-UFZ-WANA042105070APH
Massbank Spectrum MSBNK-UFZ-WANA042111C9CFPH
Massbank Spectrum MSBNK-UFZ-WANA042113D9F1PH
Massbank Spectrum MSBNK-UFZ-WANA0421155BE0PH
Massbank Spectrum MSBNK-UFZ-WANA0421213166PH
Massbank Spectrum MSBNK-UFZ-WANA0421237762PH
Massbank Spectrum MSBNK-UFZ-WANA042125AF82PH

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStenotrophomonas MaltophiliaNANAKaeslin et al. 2021
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaBacillus SubtilisNAGao et al. 2018
ProkaryotaBacillus Velezensistoxic effects on fungal mycelial growthmaize seedMassawe et al. 2018
ProkaryotaBacillus Muralisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaNovosphingobium Lindaniclasticumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Megateriumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
ProkaryotaPaenibacillus Polymyxaantifungal effects against Rhizopus stoloniferisolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)Wu et al. 2020
ProkaryotaStenotrophomonas Maltophiliaantifungal activity against Colletotrichum nymphaeaeisolated from the healthy strawberry leaf in Kamyaran, Kurdistan provinceAlijani et al. 2020
ProkaryotaBacillus Subtilisinhibited the mycelial growth of Lasiodiplodia theobromae L26NASudha et al. 2021
EukaryotaTrichoderma Viriden/anot shownWheatley et al. 1997
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaPseudomonas ChlororaphisIt has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaCyanobacteria Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaMyxobacterium Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaPseudomonas FluorescensInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas CorrugataInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaBacillus Sp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaArthrobacter NitroguajacolicusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
EukaryotaTuber Magnatumn/aItalian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al. 2008
EukaryotaTrichoderma Sp.NANemcovic et al. 2008
EukaryotaAspergillus Sp.NASeifert and King 1982
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas MaltophiliaBHISESI-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
ProkaryotaBacillus VelezensisMinimal salt mediumSPME, GC-MSno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
ProkaryotaBacillus Subtilisnutrient agar mediumSPME/GC-MSno
EukaryotaTrichoderma Virideminimal agarVOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25°C for 48h.no
EukaryotaTrichoderma VirideMalt extract/Low mediumGC/MSno
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaAlcaligenes Faecalisn/an/ano
ProkaryotaArthrobacter Nitroguajacolicusn/an/ano
ProkaryotaLysobacter Gummosusn/an/ano
ProkaryotaSporosarcina Ginsengisolin/an/ano
ProkaryotaNannocystis Exedensn/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTrichoderma Sp.no
EukaryotaAspergillus Sp.no
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno