Results for:
chemical Classification: nitrogen 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


4-aminobutanoic Acid

Mass-Spectra

Compound Details

Synonymous names
4-aminobutyric acid
4-Aminobutanoic acid
gamma-aminobutyric acid
GABA
56-12-2
Piperidic acid
Piperidinic acid
Aminalon
Gaballon
Gammalon
Gammalone
Gammasol
Mielogen
Mielomade
Gamarex
Gammar
butanoic acid, 4-amino-
Reanal
Butyric acid, 4-amino-
gamma-amino-n-butyric acid
Immu-G
gamma-Aminobutanoic acid
Gammagee
Gamulin
.gamma.-Aminobutyric acid
omega-Aminobutyric acid
Aminalone
Gamastan
gamma-Amino butyric acid
gamma-Aminobuttersaeure
gamma-aminobutyrate
3-Carboxypropylamine
GAMMA-AMINO-BUTANOIC ACID
4-aminobutyrate
4-aminobutanoate
4-amino-butanoic acid
gamma Aminobutyric acid
DF 468
CCRIS 3721
4-Aminobutyricacid
4Abu
4-amino butyric acid
4-Amino-butyric acid
NSC 27418
Gamma-aminobutyric acid [JAN]
EPA Pesticide Chemical Code 030802
GAMMA(AMINO)-BUTYRIC ACID
UNII-2ACZ6IPC6I
2ACZ6IPC6I
Aminobutyric acid, gamma-
Factor I
AI3-26812
Aminobutanoic acid
.gamma.-Amino-butyric acid
EINECS 200-258-6
NSC-27418
.gamma.-Amino-N-butyric acid
20-79-1
DTXSID6035106
CHEBI:16865
gamma-Aminobutryic acid
4-amino-n-butyric acid
4-NH2-but
4-NH3-but
CHEMBL96
.gamma.-Aminobutanoic acid
[3H]GABA
MLS000028505
gamma-Aminobutyric acid (JAN)
DTXCID4015106
Butanoic acid, 4-amino- (9CI)
NSC27418
NSC32044
NSC45460
NSC51295
MFCD00008226
4-Aminobutylate
Butyric acid, 4-amino- (7CI,8CI)
NCGC00015043-07
SMR000058285
4-AMINO-BUTYRATE
WLN: Z3VQ
BUTANOIC ACID,4-AMINO
GAMMA-AMINOBUTYRIC ACID (MART.)
GAMMA-AMINOBUTYRIC ACID [MART.]
GAMMA-AMINOBUTYRIC ACID (USP-RS)
GAMMA-AMINOBUTYRIC ACID [USP-RS]
g-Aminobutyric acid
Chemical Name: .gamma.-Aminobutanoic acid
4 Aminobutyric Acid
4 Aminobutanoic Acid
gamma-Aminobuttersaeure [German]
SR-01000075618
Acide amino-4- butyrique [French]
Acide amino-4- butyrique
aminobutyrate
Immuglobin
Piperidate
Piperidinate
w-Aminobutyrate
4-Aminobutyric
GABA Phenolic
Gamma aminobutyrate
omega-Aminobutyrate
Gammalon (TN)
a-Aminobutyric acid
w-Aminobutyric acid
y-Aminobutyric acid
gamma-Aminobuttersaure
Vigabatrin impurity D
gamma-aminobutyric-acid
Spectrum_000049
Tocris-0344
Aminobutyric acid,-4-
gamma-amino-butyric acid
gamma.-aminobutyric acid
Acide amino-4-butyrique
?-Aminobutyric Acid-d6
Opera_ID_1152
Spectrum2_001208
Spectrum3_001385
Spectrum4_000809
Spectrum5_001425
Lopac-A-2129
Vigabatrin EP Impurity D
.omega.-Aminobutyric acid
cid_119
Biomol-NT_000230
bmse000340
bmse000820
bmse000871
SCHEMBL4878
Lopac0_000005
Oprea1_584567
BSPBio_002970
Gamma-Aminobutyric Acid,(S)
KBioGR_001297
KBioSS_000429
DivK1c_000616
NH2-(CH2)3-COOH
SPECTRUM1500678
SPBio_000996
GABA1519
GTPL1067
GTPL5410
SGCUT00121
Gaba (Gamma-Aminobutyric Acid)
AMINOBUTYRIC ACID [INCI]
BDBM24183
HMS501O18
KBio1_000616
KBio2_000429
KBio2_002997
KBio2_005565
KBio3_002190
gamma-Aminobutyric acid, >=99%
NINDS_000616
HMS1921C06
HMS2232P09
HMS3260A11
Pharmakon1600-01500678
4-AMINOBUTYRIC ACID [FHFI]
BCP34675
HY-N0067
STR01523
to_000021
4-amino-n-[2,3-3H]butyric acid
Tox21_110071
Tox21_500005
BBL008590
CCG-38515
HB0882
LMFA01100039
NSC-32044
NSC-45460
NSC-51295
NSC757426
PDSP1_001275
PDSP2_001259
s4700
STK301748
AKOS000119660
CS-W020704
DB02530
KS-5273
LP00005
MCULE-7613134021
NSC-757426
SDCCGSBI-0049994.P004
.GAMMA.-AMINOBUTYRIC ACID [MI]
CAS-56-12-2
IDI1_000616
GAMMA-AMINOBUTYRIC ACID [WHO-DD]
NCGC00015043-01
NCGC00015043-02
NCGC00015043-03
NCGC00015043-04
NCGC00015043-05
NCGC00015043-06
NCGC00015043-08
NCGC00015043-09
NCGC00015043-10
NCGC00015043-14
NCGC00024546-01
NCGC00024546-02
NCGC00024546-03
NCGC00024546-04
NCGC00024546-05
NCGC00024546-06
NCGC00260690-01
BP-21452
gamma-Aminobutyric acid, BioXtra, >=99%
SBI-0049994.P003
gamma-Aminobutyric acid, analytical standard
VIGABATRIN IMPURITY D [EP IMPURITY]
A0282
AM20100372
EU-0100005
NS00002712
EN300-19823
gamma-Aminobutyric acid (4-Aminobutyric acid)
4-aminobutanoic acid (gamma-aminobutyric acid)
A 2129
A-5290
C00334
D00058
D70585
Vigabatrin impurity, .gamma.-aminobutyric acid-
AB00052155_12
L000262
Q210021
SR-01000075618-1
SR-01000075618-3
SR-01000075618-6
SR-01000075618-7
BRD-K77245796-001-19-2
BUTANOIC ACID,4-AMINO 4-AMINO,BUTYRIC ACID
F2191-0196
HYDROCODONE, ACETAMINOPHEN, gamma-AMINOBUTYRIC ACID
Z104475620
C5C3DC27-C105-4D18-8A52-F51978B32D24
SODIUM ALENDRONATE TRIHYDRATE IMPURITY A [EP IMPURITY]
gamma-Aminobutyric acid pound>>(c)(3/4)?Aminobutyric acid (GABA)
gamma-Aminobutyric acid, certified reference material, TraceCERT(R)
InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7
VIGABATRIN IMPURITY, gamma-AMINOBUTYRIC ACID-(USP IMPURITY)
Vigabatrin impurity D, European Pharmacopoeia (EP) Reference Standard
VIGABATRIN IMPURITY, .GAMMA.-AMINOBUTYRIC ACID- [USP IMPURITY]
gamma-Aminobutyric acid, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC name4-aminobutanoic acid
SMILESC(CC(=O)O)CN
InchiInChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
FormulaC4H9NO2
PubChem ID119
Molweight103.12
LogP-3.2
Atoms7
Bonds3
H-bond Acceptor3
H-bond Donor2
Chemical Classificationamines carboxylic acids nitrogen compounds
CHEBI-ID16865
Supernatural-IDSN0034698

mVOC Specific Details

MS-Links
MS-MS Spectrum 2885 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 2874 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 162 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2878 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2889 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 2876 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2875 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2888 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 2880 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2897 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 2883 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 20691
MS-MS Spectrum 2884 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 2877 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 164 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20674
MS-MS Spectrum 2882 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 2886 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 163 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20672
MS-MS Spectrum 2887 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 20690
MS-MS Spectrum 2881 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 20673
MS-MS Spectrum 2879 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011892
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00055
Massbank Spectrum MSBNK-Kazusa-KZ000006
Massbank Spectrum MSBNK-Kazusa-KZ000086
Massbank Spectrum MSBNK-Kazusa-KZ000097
Massbank Spectrum MSBNK-Kazusa-KZ000098
Massbank Spectrum MSBNK-Kazusa-KZ000099
Massbank Spectrum MSBNK-Keio_Univ-KO000001
Massbank Spectrum MSBNK-Keio_Univ-KO000002
Massbank Spectrum MSBNK-Keio_Univ-KO000003
Massbank Spectrum MSBNK-Keio_Univ-KO002028
Massbank Spectrum MSBNK-Keio_Univ-KO002029
Massbank Spectrum MSBNK-Keio_Univ-KO002030
Massbank Spectrum MSBNK-Keio_Univ-KO002031
Massbank Spectrum MSBNK-Keio_Univ-KO002032
Massbank Spectrum MSBNK-MSSJ-MSJ02370
Massbank Spectrum MSBNK-MSSJ-MSJ02371
Massbank Spectrum MSBNK-MSSJ-MSJ02372
Massbank Spectrum MSBNK-MSSJ-MSJ02373
Massbank Spectrum MSBNK-NAIST-KNA00005
Massbank Spectrum MSBNK-NAIST-KNA00006
Massbank Spectrum MSBNK-NAIST-KNA00007
Massbank Spectrum MSBNK-NAIST-KNA00316
Massbank Spectrum MSBNK-NAIST-KNA00317
Massbank Spectrum MSBNK-Osaka_Univ-OUF00061
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038901
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038902
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038905
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT103890
Massbank Spectrum MSBNK-RIKEN-PR010215
Massbank Spectrum MSBNK-RIKEN-PR100220

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus Brevisn/aNABarrett et al. 2012
ProkaryotaBifidobacterium Adolescentisn/aNABarrett et al. 2012
ProkaryotaBifidobacterium Dentiumn/aNABarrett et al. 2012
ProkaryotaBifidobacterium Infantisn/aNABarrett et al. 2012
ProkaryotaBifidobacterium DentiumNoneHuman intestineBarrett et al. 2012
ProkaryotaBifidobacterium InfantisNoneHuman intestineBarrett et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus BrevisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium AdolescentisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium DentiumMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium InfantisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium DentiumMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGyes
ProkaryotaBifidobacterium InfantisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGyes


Acetamide

Mass-Spectra

Compound Details

Synonymous names
acetamide
60-35-5
Ethanamide
Acetic acid amide
Methanecarboxamide
Acetimidic acid
Ethanimidic acid
Amide C2
Amid kyseliny octove
Caswell No. 003H
Acetimidic acid (VAN)
CCRIS 2
NCI-C02108
HSDB 4006
CH3CONH2
AI3-02060
8XOE1JSO29
DTXSID7020005
CHEBI:27856
MFCD00008023
NSC-25945
acetamid
acetoamide
Amid kyseliny octove [Czech]
EINECS 200-473-5
NSC 25945
UNII-8XOE1JSO29
acetylamine
BRN 1071207
Essigsaeureamid
Ethanamid
imidoacetic acid
N-Methylformamde
Acetamide, >=98%
ACETAMIDE [MI]
ACETAMIDE [FHFI]
ACETAMIDE [HSDB]
ACETAMIDE [IARC]
Lopac-A-0500
bmse000825
bmse000895
DTXCID505
EC 200-473-5
ACETAMIDE [WHO-DD]
Acetamide, sublimed, 99%
WLN: ZV1
Acetic acid amide;Ethanamide
Acetamide, ~99% (GC)
Lopac0_000003
4-02-00-00399 (Beilstein Handbook Reference)
MLS002153504
Acetamide, analytical standard
BIDD:ER0566
CHEMBL16081
GTPL4661
FEMA NO. 4251
Acetamide, crystalline, >=99%
CHEBI:49028
Acetamide, >=98.0% (GC)
Acetamide, >=99.0% (GC)
HMS3260A07
Acetamide (6CI,7CI,8CI,9CI)
BCP26153
HY-Y0946
NSC25945
STR01066
Tox21_300776
Tox21_500003
s6011
STL283915
AKOS000118788
AKOS015917387
CCG-204099
DB02736
LP00003
MCULE-9280264861
SDCCGSBI-0049992.P002
99.8% pound notpurified by sublimation
CAS-60-35-5
Benzeneacetic?acid,?|A-amino-4-methyl-
NCGC00015030-01
NCGC00015030-02
NCGC00015030-03
NCGC00015030-04
NCGC00015030-05
NCGC00015030-06
NCGC00093530-01
NCGC00093530-02
NCGC00254680-01
NCGC00260688-01
SMR000326670
DB-342147
A0007
CS-0015934
EU-0100003
NS00006888
EN300-15608
A 0500
C06244
A832706
Q421721
SR-01000076247
J-523678
SR-01000076247-1
Acetamide, zone-refined, purified by sublimation, 99%
InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4
Z33546370
F1908-0077
02U
74330-92-0
Microorganism:

Yes

IUPAC nameacetamide
SMILESCC(=O)N
InchiInChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
FormulaC2H5NO
PubChem ID178
Molweight59.07
LogP-0.9
Atoms4
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationamides nitrogen compounds
CHEBI-ID27856
Supernatural-IDSN0068759

mVOC Specific Details

Boiling Point
DegreeReference
222 °C peer reviewed
Volatilization
The Henry's Law constant for acetamide is estimated as 2.0X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 0.018 mm Hg(1), and water solubility, 7.05E10+5 mg/L(2). This Henry's Law constant indicates that acetamide is expected to be essentially nonvolatile from water surfaces(3). Acetamide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Acetamide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure. Evaporation of acetamide at 20 deg C is reported to be negligible(4).
Literature: (1) ECHA; Search for Chemicals. Acetamide (CAS 60-35-5) Registered Substances Dossier. European Chemical Agency. Available from, as of August 8, 2016: http://echa.europa.eu/ (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL, p. 35 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) CDC; International Chemical Safety Cards (ICSC) 2012. Atlanta, GA: Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health (NIOSH). Ed Info Div. Available from, as of August 9, 2016: http://www.cdc.gov/niosh/ipcs/default.html
Soil Adsorption
An experimental Koc of 5 has been reported for acetamide(1). According to a classification scheme(2), this Koc value suggests that acetamide is expected to have very high mobility in soil.
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (2006), Supporting Information. Available at, as of August 9, 2016: http://pubs.acs.org/doi/suppl/10.1021/es060152f (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.0182 mm Hg at 25 deg C /OECD Guideline 104 (Vapor Pressure Curve)/ECHA; Search for Chemicals. Acetamide (CAS 60-35-5) Registered Substances Dossier. European Chemical Agency. Available from, as of August 8, 2016: http://echa.europa.eu/
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
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


Azane

Compound Details

Synonymous names
ammonia
azane
7664-41-7
Ammonia gas
Nitro-sil
Ammonia anhydrous
Ammoniakgas
Ammonia, anhydrous
Ammoniak
AM-Fol
Anhydrous ammonia
Ammoniak Kconzentrierter
ammoniac
Aqueous ammonia
Liquid Ammonia
Caswell No. 041
Amoniak [Polish]
Ammoniac [French]
Ammoniak [German]
Refrigerent R717
amoniaco
Ammoniaca [Italian]
Ammoniaca
Amoniak
CCRIS 2278
HSDB 162
Ammonia (conc 20% or greater)
NH3
R 717 (ammonia)
EPA Pesticide Chemical Code 005302
Ammonia inhalant
Ammonium causticum
R 717
EINECS 231-635-3
UN1005
UNII-5138Q19F1X
CHEBI:16134
Ammonia, 7M in methanol
5138Q19F1X
DTXSID0023872
EC 231-635-3
MFCD00011418
AMMONIA (II)
AMMONIA [II]
R-717
(NH3)
[NH3]
Ammonia; Ammonia solution concentrated
8007-57-6
Ammonia (anhydrous)
Ammonia Standard: NH3 @ 10 microg/mL in H2O
Ammonia Standard: NH3 @ 100 microg/mL in H2O
Ammonia Standard: NH3 @ 1000 microg/mL in H2O
Ammonia Standard: NH3 @ 10000 microg/mL in H2O
Ammoniale
Inhalant
tertiaeres Amin
ammonia ca
primaeres Amin
Ammonia,aromatic
Ammoniacum gummi
Amoniaco anhidro
sekundaeres Amin
Ammonia Pad
Ammonia Inhalants
anyhydrous ammonia
AmmoniaSport RAW
NH4
Ammonia 2%
CONTEST Group D
10 - Nutrients
AmmoniaSport SQUEEZE
37 - Ammonia
Refrigerant gas 717
GO TIME
AMMONIA [VANDF]
Ammonia 7M in Methanol
S18 - MCerts
60 - MCerts
AMMONIA [INCI]
Ammonia (8CI,9CI)
Ammonia water (JP15)
Aromatic ammonia vaporole
CONTEST Group B Full
AMMONIA [MI]
InChI=1/H3N/h1H
Ammonia, 2M in methanol
Dowex(R) 66 free base
AMMONIA [WHO-DD]
CONTEST Group B Reduced
Ammonia, 0.5M in THF
Aromatic Ammonia, Vaporole
AMMONIA, (ANHYDROUS)
82168-61-4
Ammonia anhydrous, 99.98%
DTXCID803872
N H3
CHEMBL1160819
DTXSID40912315
DTXSID80420101
First Aid Only Ammonia Inhalants
IYQDUNKKQCFKJG-UHFFFAOYSA-N
MDFFNEOEWAXZRQ-UHFFFAOYSA-N
UCPKOFQHNMRORR-UHFFFAOYSA-N
UFNYKIJQJNNVKS-UHFFFAOYSA-N
XBPJHBIOSSFGCU-UHFFFAOYSA-N
ZBEYHISPVKPLHP-UHFFFAOYSA-N
DTXSID801029786
NH(3)
2-Methylamino-5-nitro-benzonitrile
Ammonia, anhydrous, >=99.98%
ANHYDROUS AMMONIA, LIQUEFIED
AMMONIA, ANHYDROUS, LIQUEFIED
AKOS015916403
Ammonia anhydrous 170g Lecture bottle
Ammonia solution 1.0 M in isopropanol
MCULE-5646000632
NH3 as N: 1000microg/mL in H20
17D - Ammonia, Phosphate and Nitrogen
AMMONIA (ANHYDROUS) (LIQUEFIED)
USEPA/OPP Pesticide Code: 005302
CVS Health First Aid Outdoor Prep-Pack
Ammonia, puriss., anhydrous, >=99.9%
02H - Nutrients and Others - Hard Water
02S - Nutrients and Others - Soft Water
Ammonia, puriss., anhydrous, >=99.95%
NS00013356
Q4087
C00014
D02916
Dowex(R) Marathon(TM) WBA free base, free base
Q4832241
Q6004010
Q27110025
2HP - Nutrients and Others in hard, potable (treated) water
2SP - Nutrients and Others in soft, potable (treated) water
StratoSpheres(TM) PL-AMS resin, 100-200 mesh, extent of labeling: ~1.0 mmol/g loading, 1 % cross-linked with divinylbenzene
StratoSpheres(TM) PL-AMS resin, 100-200 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-AMS resin, 30-40 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-AMS resin, 30-40 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-AMS resin, 50-100 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
Microorganism:

Yes

IUPAC nameazane
SMILESN
InchiInChI=1S/H3N/h1H3
FormulaH3N
PubChem ID222
Molweight17.031
LogP-0.7
Atoms1
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationnitrogen compounds
CHEBI-ID16134
Supernatural-IDSN0305147

mVOC Specific Details

Boiling Point
DegreeReference
-33.35 °C peer reviewed
Volatilization
Ammonia is lost from water by volatilization(1). The Henry's Law constant for ammonia has been measured as 1.61X10-5 atm-cu m/mole(2). This Henry's Law constant indicates that ammonia 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 1.4 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 12 days(SRC). Ammonia's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ammonia is a gas with a vapor pressure of 7500 mm Hg at 25 °C and atmospheric pressure(4), and therefore, is expected to volatilize from dry soil surfaces(SRC).
Soil Adsorption
Ammonia is strongly adsorbed on soil, and on sediment particles and colloids in water. This adsorption results in high concentrations of sorbed ammonia in oxidized sediments. Under anoxic conditions, the adsorptive capacity of sediments is less, resulting in the release of ammonia to either the water column or an oxidized sediment layer above.

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAChippendale et al. 2014
ProkaryotaEscherichia ColiNANADolch et al. 2012
ProkaryotaPseudomonas AeruginosaNANADolch et al. 2012
ProkaryotaEscherichia ColiNANAKunze et al. 2013
ProkaryotaPseudomonas AeruginosaNANAKunze et al. 2013
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaNeisseria MeningitidisNANAAllardyce et al. 2006
ProkaryotaNeisseria MeningitidisNANAScotter et al. 2006
ProkaryotaPseudomonas AeruginosaNANACarroll et al. 2005
ProkaryotaPseudomonas AeruginosaNANAAllardyce et al. 2006
ProkaryotaPseudomonas AeruginosaNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANAAllardyce et al. 2006
ProkaryotaStaphylococcus AureusNANAScotter et al. 2006
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAAllardyce et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBHIGC-MSno
ProkaryotaEscherichia ColiLBIMR-MSno
ProkaryotaPseudomonas AeruginosaLBIMR-MSno
ProkaryotaEscherichia ColiLBMCC-IMSno
ProkaryotaPseudomonas AeruginosaLBMCC-IMSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaEscherichia Colihuman bloodSIFT-MSno
ProkaryotaNeisseria Meningitidishuman bloodSIFT-MSno
ProkaryotaPseudomonas AeruginosaPseudomonas selectiveSIFT-MSno
ProkaryotaPseudomonas AeruginosaBlood agarSIFT-MSno
ProkaryotaPseudomonas Aeruginosahuman bloodSIFT-MSno
ProkaryotaPseudomonas AeruginosaTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus Aureushuman bloodSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStreptococcus Pneumoniaehuman bloodSIFT-MSno


Carbamic Acid

Compound Details

Synonymous names
CARBAMIC ACID
463-77-4
Aminoformic acid
imidocarbonic acid
aminocarboxylic acid
O0UC6XOS4H
CHEBI:28616
Aminoameisensaeure
Aminomethanoic Acid
UNII-O0UC6XOS4H
Aminoformate
Carbamidsaeure
ammoniocarboxylate
Carbonimidic acid
ISOCARBAMIC ACID
azanium carbamate hydrate
IMINOCARBONIC ACID
FORMIC ACID, AMINO-
CHEMBL125278
DTXSID5048009
BDBM50369454
AKOS006223007
DB04261
NCGC00166327-01
NS00003466
C01563
EN300-379173
Q412078
VQO
Microorganism:

Yes

IUPAC namecarbamic acid
SMILESC(=O)(N)O
InchiInChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
FormulaCH3NO2
PubChem ID277
Molweight61.04
LogP-0.8
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor2
Chemical Classificationnitrogen compounds amides carboxylic acids amines amino acids
CHEBI-ID28616
Supernatural-IDSN0197800

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNAKarami et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno


N-methylmethanamine

Mass-Spectra

Compound Details

Synonymous names
dimethylamine
N-Methylmethanamine
124-40-3
N,N-Dimethylamine
Methanamine, N-methyl-
Dimethylamine (anhydrous)
RCRA waste number U092
dimethyl-amine
Dimethylamine anhydrous
(CH3)2NH
NSC 8650
HNMe2
Me2NH
CCRIS 981
HSDB 933
Dimethylamine aq
EINECS 204-697-4
UNII-ARQ8157E0Q
Ai3-15638-X
ARQ8157E0Q
DTXSID5024057
CHEBI:17170
Dimethylamine, anhydrous
NSC-8650
DTXCID704057
EC 204-697-4
Dimethylamine (~2.0 M in THF)
Dimethylammonium
Dimethylamin
dimethyl amine
Dimethylamine, purum, >=99.0%
MFCD00008288
(CH3)2NH2
DACARBAZINE IMPURITY D (EP IMPURITY)
DACARBAZINE IMPURITY D [EP IMPURITY]
UN1032
UN1160
RCRA waste no. U092
dimethlamine
dimethlyamine
dimethyamine
dimethylammonia
dimethylarnine
dimetylamine
dirnethylamine
di-methylamine
dimetyl amine
N,N-dimethylamin
N,N dimethylamine
N,N dimethyl amine
N,N- dimethylamine
N,N-dimethyl amine
N-methyl-Methanamine
methanamine, N-methyl
N, N-dimethyl amine
20786-94-1
NHMe2
N-methyl-1-methanamine
DIMETHYLAMINE [MI]
NH(Me)2
Dimethylamine (40% aq.)
DIMETHYLAMINE [HSDB]
Dimethylamine, >=99.8%
NCIOpen2_007708
Dimethylamine anhydrous (dot)
UN 1160 (Salt/Mix)
CHEMBL120433
GTPL5177
NH(CH3)2
WLN: 1M1
DTXSID70165317
NSC8650
DIMETHYLAMINE, (ANHYDROUS)
Dimethylamine, anhydrous, >=99%
STR00287
Tox21_302439
BDBM50416497
Dimethylamine, 2M in tetrahydrofuran
Dimethylamine, 40% aqueous solution
NSC187661
STL263869
N-methylmethanamine (ACD/Name 4.0)
AKOS008968166
MCULE-2809467532
NSC-187661
UN 1032
Dimethylamine (ca. 8% in Acetonitrile)
NCGC00255288-01
CAS-124-40-3
D0643
D3292
D3936
D3948
D4198
D5884
D5885
InChI=1/C2H7N/c1-3-2/h3H,1-2H
NS00001615
C00543
Dimethylamine (ca. 7% in N,N-Dimethylformamide)
Q408022
Molybdoceric acid (H8 Ce Mo12 O42), eicosahydrate
Dimethylamine, anhydrous [UN1032] [Flammable gas]
METFORMIN HYDROCHLORIDE IMPURITY F [EP IMPURITY]
Dimethylamine solution purum 33% in absolute ethanol (~5.6 M)
Microorganism:

Yes

IUPAC nameN-methylmethanamine
SMILESCNC
InchiInChI=1S/C2H7N/c1-3-2/h3H,1-2H3
FormulaC2H7N
PubChem ID674
Molweight45.08
LogP-0.2
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationamines nitrogen compounds
CHEBI-ID17170
Supernatural-IDSN0331137

mVOC Specific Details

Boiling Point
DegreeReference
7.3 °C peer reviewed
Volatilization
A pKa of 10.73(1) indicates dimethylamine will exist almost entirely in the cation form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil surfaces is not expected to be an important fate process(2). Dimethylamine is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1,520 mm Hg(3).
Literature: (1) Perrin DD; Dissociation constants of organic bases in aqueous solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1985)
Soil Adsorption
The adsorption isotherm for dimethylamine in 5 soils was linear and resulted in a mean Koc of 434.9(1). A Koc value of 508 was reported for dimethylamine in lake sediment(2). According to a classification scheme(3), this Koc data suggests that dimethylamine is expected to have moderate mobility in soil.
Literature: (1) Rao PSC, Davidson JM; Retention and Transformation of Selected Pesticides and Phosphorus in Soil-Water Systems, A Critical Review. Washington, DC: USEPA-600/S3-82-060 (1982) (2) von Oepen B et al; Chemosphere 22: 285-304 (1991) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1520 mm Hg at 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

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Fonticolastimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaClostridium Difficilenastool specimens, from patients infected with clostridium difficileKuppusami et al. 2015
Fusarium GraminearumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus MycoidesMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia FonticolaTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaClostridium Difficilebrain heart infusion agar with 7% horse bloodPTR-ToF-MSno
Fusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


Formamide

Mass-Spectra

Compound Details

Synonymous names
formamide
75-12-7
Methanamide
carbamaldehyde
Formimidic acid
Formic acid, amide
formamid
Methanoic acid, amide
Methanimidic acid
Amid kyseliny mravenci
NSC 748
HSDB 88
Methanamid
CCRIS 6240
Amid kyseliny mravenci [Czech]
DTXSID8025337
Formic amide
Ameisensaeureamid
AI3-15357
Methanamide;Formimidic acid
EINECS 200-842-0
Amide C1
Formamide (deionizde)
UNII-4781T907ZS
CHEBI:16397
NSC-748
HCONH2
MFCD00007941
4781T907ZS
DTXCID805337
Formamide-13C-15N (9CI)
EC 200-842-0
60100-09-6
FORMAMIDE (USP-RS)
FORMAMIDE [USP-RS]
CAS-75-12-7
Formamide, puriss. p.a., ACS reagent, >=99.5% (GC/T)
imidoformic acid
N-formyl amine
amino-formaldehyde
primary carboxamide
Imino-methylalkohol
Formamide,Deionized
primary carboxamides
MB8
Formamide, ACS reagent
NH2CHO
FORMAMIDE [MI]
FORMAMIDE [HSDB]
WLN: ZVH
bmse000267
Formamide, >=99.0%
Formamide, >=99.5%
Formamide, p.a., 99.5%
CHEMBL266160
GTPL4739
NSC748
Formamide, reagent grade, 98%
CHEBI:48431
HY-Y0842B
AMY3583
CHEBI:140324
DTXSID001318680
Formamide, Spectrophotometric Grade
HY-Y0842
Tox21_201942
Tox21_302824
STL197469
Formamide, ACS reagent, >=99.5%
Formamide, BioXtra, >=99% (GC)
AKOS009031608
Residual Solvent Class 2 - Formamide
MCULE-4202420620
Formamide, SAJ first grade, >=98.5%
NCGC00091516-01
NCGC00091516-02
NCGC00256321-01
NCGC00259491-01
Formamide, p.a., ACS reagent, 99.5%
Formamide, JIS special grade, >=98.5%
Formamide, Vetec(TM) reagent grade, 98%
DB-055937
CS-0015817
CS-0898265
F0045
Formamide, spectrophotometric grade, >=99%
NS00008593
EN300-19895
Formamide, ReagentPlus(R), >=99.0% (GC)
C00488
InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3
A838330
Q283917
J-521386
Q27110288
F0001-1892
Formamide, BioUltra, for molecular biology, >=99.5% (T)
Formamide, for molecular biology, >=99.5% (GC), liquid
Formamide, >=99.5% (GC), BioReagent, for molecular biology
Formamide; Carbamaldehyde; Formimidic acid; Methanamide; NSC 748
Microorganism:

Yes

IUPAC nameformamide
SMILESC(=O)N
InchiInChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
FormulaCH3NO
PubChem ID713
Molweight45.041
LogP-0.8
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationamides nitrogen compounds
CHEBI-ID16397
Supernatural-IDSN0470545

mVOC Specific Details

Boiling Point
DegreeReference
210.5 °C peer reviewed
Volatilization
The Henry's Law constant for formamide is estimated as 1.4X10-9 atm-cu m/mole(SRC) based upon its vapor pressure, 6.1X10-2 mm Hg(1), and water solubility, 1.0X10+6 mg/l(2). This Henry's Law constant indicates that formamide is expected to be essentially nonvolatile from water surfaces(3). Formamide is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.1X10-2 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp (1989) (2) Eberling CL; Kirk-Othmer Encycl Chem Tech 3rd ed NY, NY: Wiley Interscience 11: 258-63 (1980) (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 formamide is 3.6(1). According to a classification scheme(2), this Koc value suggests that formamide is expected to have very high mobility in soil(SRC).
Literature: (1) Verschueren K; Handbook of Environmental Data on Organic Chemicals. 4th ed. NY, NY: John Wiley and Sons 1: 1175 (2001) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
6.10X10-2 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

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Fluorescenspromotes growth of non-infected Atractylodes lanceafrom geo-authentic Atractylodes lanceaZhou et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas FluorescensMS rooting agarGC/MS + comparison to NISTno


Formonitrile

Compound Details

Synonymous names
hydrogen cyanide
hydrocyanic acid
Formonitrile
Prussic acid
Cyanwasserstoff
Blausaeure
Formic anammonide
Zaclondiscoids
Evercyn
Cyclon
74-90-8
Cyclone B
Aero Liquid HCN
Agent AC
Cyaanwaterstof
Blauwzuur
Cyjanowodor
Acido cianidrico
Acide cyanhydrique
methanenitrile
Caswell No. 483
Hydrogen cyanide [ISO]
hydridonitridocarbon
RCRA waste number P063
Blausaeure [German]
Carbon hydride nitride (CHN)
HSDB 165
HCN
UN 1051
hydrogen(nitridocarbonate)
EINECS 200-821-6
[CHN]
UNII-2WTB3V159F
AC [Cyanide]
EPA Pesticide Chemical Code 045801
AI3-31100-X
BRN 1718793
2WTB3V159F
143334-20-7
CHEBI:18407
Acide cyanhydrique [ISO-French]
Carbon nitride (C3N4)
HYDROCYANICUM ACIDUM
Zyklon B
CHEMBL183419
DTXSID9024148
EC 200-821-6
AC (CHEMICAL WARFARE AGENT)
AC (Cyanide)
Blausaeure (German)
(CHN)
Blauwzuur [Dutch]
Cyjanowodor [Polish]
Acide cyanhydrique (ISO-French)
Cyaanwaterstof [Dutch]
Cyanwasserstoff [German]
Acido cianidrico [Italian]
Acid, Hydrocyanic
Cyanide, Hydrogen
Acide cyanhydrique [French]
Graphitic Carbon Nitride
NA1613
UN1051
UN1613
UN1614
UN3294
RCRA waste no. P063
Zootic acid
Nitrilomethane #
Prussic acid, anhydrous, stabilized
Carbon hydride nitride
Hydrocyanic acid, anhydrous, stabilized
Hydrogen cyanide, anhydrous, stabilized
Prussic acid, unstabilized
UN 1613 (Salt/Mix)
UN 1614 (Salt/Mix)
HYDROGEN CYANIDE [MI]
Hydrocyanic acid (prussic), unstabilized [Forbidden]
DTXCID004148
HYDROGEN CYANIDE [HSDB]
HYDROGEN CYANIDE [WHO-DD]
HYDROCYANICUM ACIDUM [HPUS]
BDBM50152968
Hydrocyanic acid, anhydrous, stabilized, absorbed in a porous inert material
Hydrogen cyanide, anhydrous, stabilized, absorbed in a porous inert material
Prussic acid, anhydrous, stabilized, absorbed in a porous inert material
NA 1051
Hydrocyanic acid (prussic), unstabilized
CHN
Hydrogen cyanide, stabilized with <3% water
NS00077168
C01326
Q3416481
Graphitic carbon nitride, 99%, length: 1 - 10 mum
hydridonitridocarbonhydrogen(nitridocarbonate)methanenitrile
Hydrogen cyanide, stabilized with <3% water [UN1051] [Poison]
Hydrogen cyanide, stabilized, with <3% water and absorbed in a porous inert material
Hydrogen cyanide, stabilized, with <3% water and absorbed in a porous inert material [UN1614] [Poison]
Microorganism:

Yes

IUPAC nameformonitrile
SMILESC#N
InchiInChI=1S/CHN/c1-2/h1H
FormulaCHN
PubChem ID768
Molweight27.025
LogP0.1
Atoms2
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID18407
Supernatural-IDSN0203229

mVOC Specific Details

Boiling Point
DegreeReference
25.63 °C peer reviewed
Volatilization
Volatilization is expected to be the dominant fate process for hydrogen cyanide(1). A pKa of 9.2(2) indicates hydrogen cyanide will exist partially in the anion form at pH values of 5 to 9(SRC). At pH <9.2, most of the free cyanide should exist as hydrogen cyanide, a volatile form of cyanide. Wide variations in the rate of volatilization are expected since this process is affected by a number of parameters including temperature, pH, wind speed, and cyanide concentration(1). The Henry's Law constant for the neutral species is 1.33X10-4 atm-cu m/mole(3). This Henry's Law constant indicates that hydrogen cyanide is expected to volatilize from water surfaces(4). 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)(4) 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)(4) is estimated as 3 days(SRC). Hydrogen cyanide's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hydrogen cyanide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 742 mm Hg(5).
Soil Adsorption
The Koc of hydrogen cyanide is estimated as 15(SRC), using a log Kow of -0.25(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hydrogen cyanide is expected to have very high mobility in soil. The pKa of hydrogen cyanide is 9.2(4), indicating that this compound will exist partially 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(5).

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBlood agarSIFT-MSno
ProkaryotaPseudomonas AeruginosaPseudomonas selectiveSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-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


N-phenylacetamide

Compound Details

Synonymous names
acetanilide
N-Phenylacetamide
103-84-4
Acetamidobenzene
Antifebrin
Acetanilid
Acetanil
Acetylaniline
N-Acetylaniline
Acetamide, N-phenyl-
Phenalgene
Acetic acid anilide
Acetylaminobenzene
Acetoanilide
Phenalgin
Aniline, N-acetyl-
Benzenamine, N-acetyl-
USAF EK-3
N-acetylarylamine
NSC 7636
N-Acetylaminobenzene
Acetanilidum
Antifebrinum
Caswell No. 003E
AN [Analgesic]
Acetic acid amide, N-phenyl-
Ethananilide
CCRIS 4452
Acetanilide (Antifebrin)
HSDB 2665
NSC-7636
EINECS 203-150-7
UNII-SP86R356CC
MFCD00008674
N-Phenyl-acetamide
SP86R356CC
DTXSID2022543
CHEBI:28884
AI3-01045
Acetanilide (Acetylaniline)
NSC-203231
DTXCID602543
NSC7636
AN (Analgesic)
N-Phenylacetamide;N-Phenylacetamide
Acetamide, N-(phenyl-13C6)-
NCGC00091326-01
ACETANILIDE MELTING POINT STANDARD
ACETANILIDE (MART.)
ACETANILIDE [MART.]
ACETANILIDE (USP-RS)
ACETANILIDE [USP-RS]
N-Phenylacetamide (Acetanilide)
N-phenylethanamide
Acetanilide [NF]
CAS-103-84-4
SMR001306799
PARACETAMOL IMPURITY D (EP IMPURITY)
PARACETAMOL IMPURITY D [EP IMPURITY]
PhNHAc
N-phenyl acetamide
Acetanilide, 99%
Spectrum_000178
AZOBENZENE_met003
ACETANILIDE [MI]
Spectrum2_001434
Spectrum3_000935
Spectrum4_001034
Spectrum5_000989
ACETANILID [INCI]
ACETANILIDE [HSDB]
WLN: 1VMR
ACETANILIDE [VANDF]
ACETANILIDUM [HPUS]
SCHEMBL24681
ACETANILIDE [WHO-DD]
KBioGR_001587
KBioSS_000658
MLS002207284
MLS002415707
DivK1c_000073
SPECTRUM1501173
SPBio_001568
CHEMBL269644
SCHEMBL14255226
Acetanilide, LR, >=98.5%
HMS500D15
KBio1_000073
KBio2_000658
KBio2_003226
KBio2_005794
KBio3_001970
purified by sublimation, 99.8%
NINDS_000073
ACETIC ACID,AMIDE,N-PHENYL
BCPP000440
HMS1921N07
HMS2092J11
HMS2234E18
HMS3374L04
HMS3651D07
Pharmakon1600-01501173
BCP02363
Tox21_111113
Tox21_200925
CCG-38984
NSC757879
s2538
STK046402
AKOS000121114
Tox21_111113_1
ACETIC ACID, AMIDE, N-PHENYL-
BCP9000226
MCULE-1268638727
NSC-757879
Acetanilide, NIST(R) SRM(R) 141d
IDI1_000073
NCGC00091326-02
NCGC00091326-03
NCGC00091326-04
NCGC00091326-06
NCGC00258479-01
AS-13389
SBI-0051673.P002
CS-0010112
NS00003596
SW220057-1
EN300-26568
C07565
D72485
AB00052235_07
AB00052235_08
Acetanilide, purified by sublimation, >=99.9%
Acetanilide, puriss. p.a., >=99.5% (CHN)
AH-034/32461060
Q421761
SR-05000001777
Q-200578
SR-05000001777-1
BRD-K11094367-001-04-4
Z27782600
F0808-0907
Acetanilide, zone-refined, purified by sublimation, >=99.95%
Acetanilide Melting Point Standard, United States Pharmacopeia (USP) Reference Standard
InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10
Acetanilide melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC nameN-phenylacetamide
SMILESCC(=O)NC1=CC=CC=C1
InchiInChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
FormulaC8H9NO
PubChem ID904
Molweight135.16
LogP1.2
Atoms10
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds amides benzenoids nitrogen compounds
CHEBI-ID28884
Supernatural-IDSN0099470

mVOC Specific Details

Boiling Point
DegreeReference
304 °C peer reviewed
Volatilization
The Henry's Law constant for acetanilide is estimated as 6.2X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that acetanilide will be essentially nonvolatile from water surfaces(2,SRC). Acetanilide's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces may not occur(SRC). The potential for volatilization of acetanilide from dry soil surfaces may not exist(SRC) based on the extrapolated vapor pressure of 1.2X10-3 mm Hg(3,SRC).
Soil Adsorption
The Koc of acetanilide is estimated as approximately 38(SRC), using an experimental log Kow of 1.16(1,SRC) and a regression-derived equation(2,SRC). A Koc of 27 was experimentally determined for acetanilide, using silt loam and sandy loam, with % organic matter ranging from 1.09-5.92 (Kom was converted to Koc by multiplying by 1.724), and pH ranging from 5.9-7.5(4). According to a recommended classification scheme(3), the estimated and measured Koc values suggest that acetanilide has very high mobility in soil(SRC).
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL2311095708
Massbank Spectrum MSBNK-BAFG-CSL2311095709
Massbank Spectrum MSBNK-BAFG-CSL2311095710
Massbank Spectrum MSBNK-BAFG-CSL2311095711
Massbank Spectrum MSBNK-BAFG-CSL2311095712
Massbank Spectrum MSBNK-BAFG-CSL2311095713
Massbank Spectrum MSBNK-BAFG-CSL2311095714
Massbank Spectrum MSBNK-BAFG-CSL2311095715
Massbank Spectrum MSBNK-BAFG-CSL2311095716
Massbank Spectrum MSBNK-BAFG-CSL2311095717
Massbank Spectrum MSBNK-BAFG-CSL2311095718
Massbank Spectrum MSBNK-BAFG-CSL2311095719
Massbank Spectrum MSBNK-BAFG-CSL2311095720
Massbank Spectrum MSBNK-BAFG-CSL2311095721
Massbank Spectrum MSBNK-BAFG-CSL2311095722
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010523
Massbank Spectrum MSBNK-Keio_Univ-KO000195
Massbank Spectrum MSBNK-Keio_Univ-KO000196
Massbank Spectrum MSBNK-Keio_Univ-KO000197
Massbank Spectrum MSBNK-Keio_Univ-KO000198
Massbank Spectrum MSBNK-Keio_Univ-KO000199
Massbank Spectrum MSBNK-Keio_Univ-KO002293
Massbank Spectrum MSBNK-Keio_Univ-KO002294
Massbank Spectrum MSBNK-Keio_Univ-KO002295
Massbank Spectrum MSBNK-Keio_Univ-KO002296
Massbank Spectrum MSBNK-Keio_Univ-KO002297

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes


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


Nitrous Oxide

Mass-Spectra

Compound Details

Synonymous names
nitrous oxide
Laughing gas
Dinitrogen oxide
Dinitrogen monoxide
Factitious air
nitrogen protoxide
Nitrogen oxide (N2O)
10024-97-2
Nitrogen hypoxide
Hyponitrous acid anhydride
Stickdioxyd
oxyde nitreux
Oxido nitroso
Gas, Laughing
protoxyde d'azote
Lachgas
gaz hilarant
Nitrous oxide, compressed
Oxide, Nitrous
Nitrous oxide [JAN]
Diazyne 1-oxide
Distickstoffmonoxid
FEMA No. 2779
Stickstoff(I)-oxid
nitrogenium oxydulatum
Nitrous oxide, refrigerated liquid
Nitrogenum oxygenatum
N2O
Nitrous oxide (TN)
Protoxide of nitrogen
oxidodinitrogen(N--N)
CCRIS 1225
HSDB 504
Nitrious oxide
Dinitrogenii oxidum
EINECS 233-032-0
Nitrogen oxide (n(sub 2)o)
Nitrous oxide [Anaesthetics, volatile]
UNII-K50XQU1029
NITRAL
INS NO.942
Nitrous-15N2 oxide
CHEBI:17045
INS-942
K50XQU1029
Nitrous oxide [USP:JAN]
E942
DTXSID8021066
E-942
EC 233-032-0
R-744A
Stickdioxyd [German]
Nitrous oxide (USP:JAN)
Oxido nitroso [Spanish]
NITROUS OXIDE (MART.)
NITROUS OXIDE [MART.]
Protoxyde d'azote [French]
NITROUS OXIDE (EP IMPURITY)
NITROUS OXIDE [EP IMPURITY]
NITROUS OXIDE (EP MONOGRAPH)
NITROUS OXIDE [EP MONOGRAPH]
NITROUS OXIDE (USP MONOGRAPH)
NITROUS OXIDE [USP MONOGRAPH]
NNO
NITROUS-OXIDE
UN1070
UN2201
Nitrous oxide (JP15/USP)
Azoto protossido
Nitroux Oxide
Nitrous oxide [UN1070] [Nonflammable gas]
Nitrous Oxide Sedara
Diazyne 1-oxide #
Nitrous Oxide, USP
Oxydum nitrosum (Latin)
Nitrogenii oxidium (Latin)
NITROUS OXIDE [MI]
NITROUS OXIDE [FCC]
Nitrous oxide, JAN, USAN
NITROUS OXIDE [FHFI]
NITROUS OXIDE [HSDB]
NITROUS OXIDE [INCI]
Nitrous oxide (JP17/USP)
Nitrogenii monoxidium (Latin)
NITROUS OXIDE [VANDF]
Nitrogenium oxydulatum (Latin)
DTXCID301066
N-(2,3-dimethylphenyl)-3-piperidinamine ethanedioate
NITROUS OXIDE [WHO-DD]
CHEMBL1234579
FEMA 2779
DINITROGEN OXIDE [WHO-IP]
NITROUS OXIDE [GREEN BOOK]
NITROUS OXIDE, (COMPRESSED)
AKOS015903682
DB06690
UN 1070
UN 2201
100240-04-8
DINITROGENII OXIDUM [WHO-IP LATIN]
NS00013894
Nitrous oxide [UN1070] [Nonflammable gas]
C00887
D00102
Q905750
Nitrous oxide, refrigerated liquid [UN2201] [Nonflammable gas]
Microorganism:

No

IUPAC namenitrous oxide
SMILES[N-]=[N+]=O
InchiInChI=1S/N2O/c1-2-3
FormulaN2O
PubChem ID948
Molweight44.013
LogP0.5
Atoms3
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds oxides
CHEBI-ID17045
Supernatural-IDSN0112769

mVOC Specific Details

Boiling Point
DegreeReference
-88.48 °C peer reviewed
Vapor Pressure
PressureReference
4.29X10+4 mm Hg at 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

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus Eryngiinaroot of Eryngium campestreLo Cantore et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus EryngiiMEASPME-GCno


2-phenylethanamine

Mass-Spectra

Compound Details

Synonymous names
Phenethylamine
2-phenylethylamine
2-Phenylethanamine
64-04-0
Benzeneethanamine
2-Phenethylamine
phenylethylamine
beta-phenylethylamine
beta-Phenethylamine
1-Amino-2-phenylethane
beta-Aminoethylbenzene
(2-Aminoethyl)benzene
1-Phenyl-2-aminoethane
2-Amino-1-phenylethane
Ethanamine, 2-phenyl-
Ethylamine, 2-phenyl-
1-Phenyl-2-amino-athan
2-Fenylethylamin
2-Amino-fenylethan
2-Phenylethan-1-Amine
PHENETHYLAMINE, BETA
b-phenylethylamine
2-Fenylethylamin [Czech]
beta-Phenylaethylamin
2-phenyl-d5-ethylamine
2-Amino-fenylethan [Czech]
.beta.-Phenylethylamine
beta-Phenylaethylamin [German]
FEMA No. 3220
2-Aminoethylbenzene
1-Phenyl-2-amino-athan [German]
.beta.-Phenethylamine
NSC 10811
phenethyl-amine
.beta.-Aminoethylbenzene
HSDB 3526
1tnj
1utm
1uto
b-aminoethylbenzene
EINECS 200-574-4
UNII-327C7L2BXQ
MFCD00008184
BRN 0507488
327C7L2BXQ
omega-Phenylethylamine
CHEBI:18397
AI3-03117
.beta.-Phenylaethylamin
.omega.-Phenylethylamine
NSC-10811
CHEMBL610
912627-99-7
DTXSID5058773
EC 200-574-4
PHENETHYLAMINE, HYDROCHLORIDE
beta-phenylaethylamin (german)
phenethyl amine
1-Phenyl-2-amino-athan (GERMAN)
.beta.-Phenylathylaminhydrochlorid
SMR000471837
PHEA
phenethylamin
phenethylarnine
b-phenethylamine
N-phenethylamine
Phenylethyl amine
b-phenylaethylamin
benzene-ethanamine
2-penylethylamine
beta Phenethylamine
2-phenylethaneamine
2-phenylethariamine
2-phenyl-ethylamine
2-phenyl-Ethanamine
2-Phenylethyl amine
N-Benzylmethyl-amine
14C-phenylethylamine
(2-phenylethyl)amine
2-(phenyl)ethylamine
2-Phenylethanamine #
2-(aminoethyl)benzene
Phenethylamine, 99%
Phenethylamine, .beta.
2-Phenethylamine, liquid
Phenethylamine, >=99%
1-Phenyl-2-amino-aethan
SCHEMBL968
bmse000377
PHENETHYLAMINE [MI]
b-phenylaethylamin (german)
WLN: Z2R
PHENETHYLAMINE [FHFI]
MLS001066395
MLS001075768
SCHEMBL330324
GTPL2144
PHENETHYLAMINE [WHO-DD]
DTXCID3044172
BDBM10758
2-PHENYLETHYLAMINE [HSDB]
HMS2267J14
HMS3886K21
AMY39444
NSC10811
STR01455
s5347
STL264196
2-Phenethylamine, analytical standard
2-phenylethanamine (ACD/Name 4.0)
2-phenylethylamine (ACD/Name 4.0)
AKOS000119084
CCG-266078
CS-W011199
DB04325
HY-W010483
MCULE-5305816256
NCGC00163366-01
DB-002852
NS00010853
P0085
C05332
D78532
Q407411
Q-201553
Phenethylamine, purified by redistillation, >=99.5%
60BC7032-7CEC-4B97-B365-EA6E475E6E3C
InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H
Microorganism:

Yes

IUPAC name2-phenylethanamine
SMILESC1=CC=C(C=C1)CCN
InchiInChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
FormulaC8H11N
PubChem ID1001
Molweight121.18
LogP1.4
Atoms9
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationamines aromatic compounds nitrogen compounds benzenoids
CHEBI-ID18397
Supernatural-IDSN0025482

mVOC Specific Details

Boiling Point
DegreeReference
197.5 °CPhysProp
194.5-195 deg CO'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1296
Volatilization
The Henry's Law constant for 2-phenylethylamine is estimated as 8.1X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-phenylethylamine expected to volatilize slowly from water surfaces(2). Based on this estimated 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 50 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 365 days(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)
Solubility
Sol in water; freely sol in alc, ether
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1296
Soil Adsorption
The soil/water distribution coefficient (Kd) for 2-phenylethylamine was experimentally determined to be 2.1 in a silty-clay loam soil with an organic carbon content of 1.7%(1), which corresponds to a Koc value of 120(SRC). According to a classification scheme(2), this Koc value suggests that 2-phenylethylamine is expected to have high mobility in soil. The pKa of 2-phenylethylamine is 9.83(3), indicating that this compound will primarily exist in cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts(4); however, aliphatic cations are more weakly sorbed than those associated with aromatic ring systems(1).
Literature: (1) Nicholls PH; Organic Contaminants in the Environment. Jones KC, ed. Essex, England: Elsevier Sci Publ Ltd, Chpt 3, p. 95 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Lide DR, ed; CRC Handbook of Chemistry and Physics, 81st Ed. Boca Raton, FL: CRC Press LLC, p. 8-52 (2000) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals; Boethling RS, Mackay D, eds, Boca Raton, FL: Lewis Publ (2000)
MS-Links
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU510901
Massbank Spectrum MSBNK-Athens_Univ-AU510908
Massbank Spectrum MSBNK-Athens_Univ-AU510909
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002932
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005862
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005943
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008252
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009400
Massbank Spectrum MSBNK-Keio_Univ-KO003738
Massbank Spectrum MSBNK-Keio_Univ-KO003739
Massbank Spectrum MSBNK-Keio_Univ-KO003740
Massbank Spectrum MSBNK-Keio_Univ-KO003741
Massbank Spectrum MSBNK-Keio_Univ-KO003742
Massbank Spectrum MSBNK-Keio_Univ-KO003793
Massbank Spectrum MSBNK-Keio_Univ-KO003794
Massbank Spectrum MSBNK-Keio_Univ-KO003795
Massbank Spectrum MSBNK-Keio_Univ-KO003796
Massbank Spectrum MSBNK-Keio_Univ-KO003797

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus Schleifericlinical isolateLemfack et al. 2016
ProkaryotaArthrobacter Globiformisn/aNASchulz and Dickschat 2007
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus Schleiferibrain heart infusion mediumPorapak / GC/MSno
ProkaryotaArthrobacter Globiformisn/an/ano
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


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


N,N-dimethylmethanamine

Mass-Spectra

Compound Details

Synonymous names
trimethylamine
N,N-dimethylmethanamine
75-50-3
Methanamine, N,N-dimethyl-
N-Trimethylamine
Dimethylmethaneamine
Trimethylamin
(CH3)3N
FEMA No. 3241
FEMA Number 3241
N,N,N-trimethylamine
NMe3
Trimethylamine anhydrous
CCRIS 6283
HSDB 808
trimethyl-amine
AI3-15639
EINECS 200-875-0
UNII-LHH7G8O305
UN1083
UN1297
TRIMETHYLAMINUM
LHH7G8O305
tridimethylaminomethane
DTXSID2026238
CHEBI:18139
Trimethylamine, anhydrous
Methylamine, N,N-dimethyl-
DTXCID106238
N(CH3)3
EC 200-875-0
MFCD00008327
Trimethylamine, anhydrous [UN1083] [Flammable gas]
TRIMETHYL AMINE
(CH3)3NH
(CH3)3NH+
MELDONIUM DIHYDRATE IMPURITY A (EP IMPURITY)
MELDONIUM DIHYDRATE IMPURITY A [EP IMPURITY]
ACETYLCHOLINE CHLORIDE IMPURITY C (EP IMPURITY)
ACETYLCHOLINE CHLORIDE IMPURITY C [EP IMPURITY]
tri-methylamine
KEN
dimethylamino methane
trimethylamine (tma)
N,N-dimethyl-Methanamine
N,N-Dimethylmethanamine #
bmse000224
TRIMETHYLAMINE [MI]
NCIOpen2_007868
TRIMETHYLAMINE [FCC]
TRIMETHYLAMINE [FHFI]
TRIMETHYLAMINE [HSDB]
Trimethylamine, >=99.0%
Trimethylamine, >=99.5%
Trimethylamine 2.0M in THF
TRIMETHYLAMINUM [HPUS]
CHEMBL439723
GTPL5521
Trimethylamine 2M in Isopropanol
TRIMETHYLAMINE, (ANHYDROUS)
Trimethylamine, 43-49% in water
Trimethylamine, anhydrous, >=99%
Tox21_302355
BDBM50416499
NSC101179
STL264242
AKOS000119986
MCULE-7903544426
NSC-101179
UN 1083
UN 1297
CAS-75-50-3
NCGC00255170-01
InChI=1/C3H9N/c1-4(2)3/h1-3H
NS00006832
T0464
T2268
T2704
T2892
T2893
T3567
T3614
T3847
C00565
Trimethylamine (ca.8% in N,N-Dimethylformamide)
Q423953
Trimethylamine (~25 wt. % solution in methanol)
Trimethylamine (~30 wt. % Solution in Ethanol)
Trimethylamine (ca. 8% in Toluene, ca. 1mol/L)
F1908-0091
Trimethylamine (ca. 13% in Acetonitrile, ca. 2mol/L)
Trimethylamine (ca. 25% in Isopropyl Alcohol, ca. 3mol/L)
Trimethylamine solution (ca. 28% in Water, ca. 4.3mol/L)
Trimethylamine solution (ca. 25% in Isopropyl Alcohol, ca. 3mol/L)
Trimethylamine, anhydrous, cylinder, with 316SS needle valve, 99%
Microorganism:

Yes

IUPAC nameN,N-dimethylmethanamine
SMILESCN(C)C
InchiInChI=1S/C3H9N/c1-4(2)3/h1-3H3
FormulaC3H9N
PubChem ID1146
Molweight59.11
LogP0.3
Atoms4
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationamines nitrogen compounds
CHEBI-ID18139
Supernatural-IDSN0103747

mVOC Specific Details

Boiling Point
DegreeReference
2.87 °C peer reviewed
Volatilization
The Henry's Law constant for trimethylamine is 1.0X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that trimethylamine is expected to volatilize from water surfaces(2). However, trimethylamine is a base with pKa of 9.8(3) and will exist primarily as a cation under environmental conditions (pH 5-9)(SRC). Thus, volatilization of trimethylamine from moist soil and water surfaces will not be an important fate process because cations do not volatilize(SRC). The potential for volatilization of trimethylamine from dry soil surfaces may exist(SRC) based upon a vapor pressure of 1,610 mm Hg(4).
Literature: (1) Christie AO, Crisp DJ; J Appl Chem 17: 11-4 (1967) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Perinn DD; Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC Chem Data Ser: Suppl 1972. London, England: Buttersworth (1972) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng, NY, NY: Hemisphere Pub Corp, 5 Vol (1989)
Soil Adsorption
The Koc of trimethylamine is estimated as 29(SRC), using a log Kow of 0.16(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that trimethylamine is expected to have very high mobility in soil(SRC). However, trimethylamine has a pKa of 9.8(4) and should exist primarily as a cation under environmental conditions (pH 5-9)(SRC). As a result, trimethylamine may have greater adsorption and less mobility than its estimated Koc value indicates since cations generally adsorb more strongly to soils containing organic carbon and clay than neutral species(5). Sorption coefficients for trimethylamine adsorption on montmorillonite, kaolinite and Flax Pond sediment (7% clay, 2.8% OM; Long Island, NY) were 15, 2 and 7 ml/g, respectively(6). The trimethylamine cation adsorbed strongest to the negatively-charged montmorillonite via electrostatic interactions(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. 9 (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) Perrin DD; Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC Chem Data Ser: Suppl 1972. Buttersworth, London (1972) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (6) Wang XC, Lee C; Mar Chem 44: 1-23 (1993)
Vapor Pressure
PressureReference
1610 mm Hg at 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

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEnterococcus FaecalisTYESIFT-MSno
ProkaryotaEscherichia ColiBacT/ALERT FASIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaTYESIFT-MSno
ProkaryotaStaphylococcus AureusBacT/ALERT FASIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStreptococcus PneumoniaeBacT/ALERT FASIFT-MSno
EukaryotaTilletia Cariesn/an/ano
EukaryotaTilletia Foetidan/an/ano
EukaryotaTilletia Controversan/an/ano
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSyes
ProkaryotaStaphylococcus Aureusno


Urea

Compound Details

Synonymous names
urea
57-13-6
carbamide
Isourea
Carbonyldiamide
Ureophil
Carbonyldiamine
Ureaphil
Carbamimidic acid
Urevert
Alphadrate
Aquadrate
Carbaderm
Keratinamin
Pseudourea
Carbonyl diamide
Calmurid
Pastaron
Urepearl
Carbamide resin
Ultra Mide
Varioform ii
Aqua Care
Harnstoff
Mocovina
Nutraplus
Prespersion, 75 urea
B-I-K
Supercel 3000
Aqua Care HP
basodexan
carmol
Ureacin-10 lotion
Ureacin-20
Ureacin-40 Creme
Caswell No. 902
Onychomal
Panafil
Hyanit
NCI-C02119
Antisepsis bolus
Elaqua xx
Sterile Urea
Carbonyl Diamine
Keratinamin Kowa
CCRIS 989
HSDB 163
Benural 70
aminoketone
NSC 34375
uree
Isoharnstoff
Aquacare
Karbamid
Urepeal
EPA Pesticide Chemical Code 085702
Ureum
Carbamimic acid
Urea perhydrate
Bubber shet
Urepeal L
AI3-01202
37955-36-5
EINECS 200-315-5
UR
NSC-34375
Pastaron 10
Pastaron 20
Pastaron 20 soft
INS NO.927A
E927b
INS-927A
DTXSID4021426
UNII-8W8T17847W
CHEBI:16199
Urea-18O
Urea [USP:JAN]
Carbamide;Carbonyldiamide
E-927A
MFCD00008022
8W8T17847W
Azodicarboxylic acid-diamide
H2NC(O)NH2
H2N-C(OH)=NH
U-CORT COMPONENT UREA
H2N-C(=NH)-OH
HO-C(=NH)-NH2
(NH2)2CO
ALPHADERM COMPONENT UREA
DTXCID901426
4744-36-9
CARMOL HC COMPONENT UREA
CHEBI:48376
CALMURID HC COMPONENT UREA
EC 200-315-5
NSC34375
NCGC00090892-01
Urea (USP:JAN)
UREA (USP-RS)
UREA [USP-RS]
UREA (II)
UREA (MART.)
UREA [II]
UREA [MART.]
Mocovina [Czech]
UREA (EP MONOGRAPH)
UREA (USP IMPURITY)
UREA [EP MONOGRAPH]
UREA [USP IMPURITY]
UREA (USP MONOGRAPH)
UREA [USP MONOGRAPH]
3138-51-0
URE
Harnstoff [German]
Urea [JAN]
CAS-57-13-6
ALLANTOIN IMPURITY B (EP IMPURITY)
ALLANTOIN IMPURITY B [EP IMPURITY]
FLUOROURACIL IMPURITY G (EP IMPURITY)
FLUOROURACIL IMPURITY G [EP IMPURITY]
UREA, ACS
isoureas
Lanaphilic
Cerovel
Protexa
Uroderm
Vanamide
Uremol
UterCleanse
amino ketone
amino-ketone
Xurea
Pastaron soft
Urea, ultrapure
Cem-urea
Aquacare HP
Urea Foam
Carbamide solution
Umecta MousseUrea
beta-I-k
Pastaron (TN)
Urea 40 Percent
carbonamidimidic acid
Carmol 40
Uremol 20% cream
NIMIN
RYNODERM
Cerovel (Salt/Mix)
Panafil (Salt/Mix)
Urea 39% Cream
Urea 47% Cream
Urea Cream 40%
Urea Cream 41%
Clear 40
Urea 40 Nail Gel
Bare 40 Plus HA
Clear 50 Nail Gel
Rubinol ST 010
Urea 40 Plus HA
Urea, p.a.
AFTER-BIRTH
Clear 40 Plus HA
Optigen 1200
Urea Hydrating Topical
CLEAN-UP
Urea, 2M
Urea,(S)
Bare 20
Bare 40
Spectrum_000672
Urea 20
Urea 40
Bare 40 HA
Bare 40 SA
URE-K
INTRAUTERINE BOLUS
UREA [VANDF]
Urea 41%
WLN: ZVZ
Carbamimidic acid (VAN)
Spectrum2_001192
Spectrum3_001791
Spectrum4_001168
Spectrum5_001862
Urea, analytical standard
Urea, for electrophoresis
UREA [HPUS]
UREA [HSDB]
Urea (8CI,9CI)
UREA [FCC]
UREA [WHO-DD]
Eucerin 10% Urea Lotion
CHEMBL985
UREA [MI]
UREA [ORANGE BOOK]
H2N-CO-NH2
Urea 39.5%
Urea A.C.S. reagent grade
Pesticide Code: 085702
BSPBio_003341
KBioGR_001775
KBioSS_001152
Urea, puriss., 99.5%
MLS001076688
DivK1c_000086
SPECTRUM1500604
Urea, AR, >=99%
Urea, LR, >=99%
SPBio_001263
GTPL4539
URE-39
UREA 40%
UREA COMPONENT OF U-CORT
Urea, >=99.0%
Urea, Molecular Biology Reagent
BDBM24961
CHEBI:48379
HMS500E08
KBio1_000086
KBio2_001152
KBio2_003720
KBio2_006288
KBio3_002843
Urea 100 microg/mL in Methanol
NINDS_000086
HMS1921I17
HMS2092C08
HMS2232P21
Pharmakon1600-01500604
UREA COMPONENT OF ALPHADERM
component of Artra Ashy Skin Cream
UREA COMPONENT OF CARMOL HC
AMY37159
BCP30439
CS-B1800
HY-Y0271
STR00449
Urea, tested according to Ph.Eur.
Tox21_111036
Tox21_202158
Tox21_300035
c0165
CCG-40265
NSC757375
s3687
STL194286
UREA COMPONENT OF CALMURID HC
Urea, ReagentPlus(R), >=99.5%
AKOS009031424
Urea, NIST(R) SRM(R) 2141
Urea, SAJ first grade, >=98.0%
DB03904
NSC-757375
Urea, JIS special grade, >=99.0%
Urea, meets USP testing specifications
Urea, Vetec(TM) reagent grade, 99%
IDI1_000086
Basodexan pound>>Carmol pound>>Carbamide
NCGC00090892-02
NCGC00090892-03
NCGC00090892-04
NCGC00090892-05
NCGC00090892-06
NCGC00254181-01
NCGC00259707-01
SMR000499585
Urea, ACS reagent, 99.0-100.5%
SBI-0051552.P002
1ST005142
Urea, BioReagent, suitable for cell culture
NS00001564
U0073
U0077
Urea, ReagentPlus(R), >=99.5%, pellets
EN300-19456
C00086
component of Artra Ashy Skin Cream (Salt/Mix)
D00023
D70446
M02656
Q48318
Urea, p.a., ACS reagent, 99.0-100.5%
AB00052123_05
SR-01000762961
Urea, NIST(R) SRM(R) 912a, clinical standard
InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4
SR-01000762961-2
Urea, British Pharmacopoeia (BP) Reference Standard
BRD-K88052444-001-08-8
Urea, European Pharmacopoeia (EP) Reference Standard
F0001-1490
Urea, BioUltra, for molecular biology, >=99.5% (T)
Urea, BioXtra, pH 7.5-9.5 (20 C, 5 M in H2O)
Urea, NIST SRM 2152, combustion calorimetric standard
Urea, United States Pharmacopeia (USP) Reference Standard
6E4EB293-4363-4D38-BF3B-1397372C31E5
Urea, 8 M (after reconstitution with 16 mL high purity water)
Urea, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5%
Urea, Pharmaceutical Secondary Standard; Certified Reference Material
Urea, powder, BioReagent, for molecular biology, suitable for cell culture
Microorganism:

Yes

IUPAC nameurea
SMILESC(=O)(N)N
InchiInChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
FormulaCH4N2O
PubChem ID1176
Molweight60.056
LogP-1.4
Atoms4
Bonds0
H-bond Acceptor1
H-bond Donor2
Chemical Classificationnitrogen compounds carbamides
CHEBI-ID16199
Supernatural-IDSN0439013

mVOC Specific Details

Volatilization
The Henry's Law constant for urea is estimated as 1.74X10-12 atm-cu m/mole(SRC) based upon its vapor pressure, 1.20X10-5 mm Hg(1), and water solubility, 5.45X10+5 mg/l(2). This Henry's Law constant indicates that urea is expected to be essentially nonvolatile from moist soil and water surfaces(3). Urea is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1). However, urea is rapidly hydrolyzed by soil urease to form ammonium ions which may volatilize as ammonia(4).
Soil Adsorption
The adsorption of urea was measured in six different British soils with organic carbon contents ranging from 1.76 to 36.5%(1). No adsorption was measurable in five of the soils(1). In a sixth soil (36.5% organic carbon), a Koc of 8 can be determined from the Freundlich isotherm(SRC). According to a classification scheme(2), this Koc value suggests that urea is expected to have high mobility in soil. However, it has been reported that urea can adsorb to humic acids by free-radical complexation(3). Complexed urea may adsorb to soil more strongly than uncomplexed urea(SRC).
Vapor Pressure
PressureReference
1.2e-5
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


4-(2-aminoethyl)benzenesulfonyl Fluoride

Compound Details

Synonymous names
4-(2-Aminoethyl)benzenesulfonyl fluoride
34284-75-8
AEBSF
4-(2-Aminoethyl)benzenesulfonylfluoride
4-(2-aminoethyl)benzene-1-sulfonyl fluoride
Benzenesulfonyl fluoride, 4-(2-aminoethyl)-
F5D36L5354
AES
4-beta-Aminoethylbenzolsulfofluoride
CHEMBL1256178
SR-01000075690
ABSF
Lopac-A-8456
Lopac0_000132
SCHEMBL77781
CHEMBL1096339
UNII-F5D36L5354
DTXSID40187844
BDBM50398077
CCG-204227
DB07347
SDCCGSBI-0050120.P002
NCGC00015097-01
NCGC00015097-02
NCGC00015097-03
NCGC00015097-12
NCGC00162071-01
PD005322
NS00015316
[4-(2-Aminoethyl)-benzenesulphonyl fluoride]
G22633
EN300-1581783
Q290992
BENZENESULFONYL FLUORIDE, P-(2-AMINOETHYL)-
SR-01000075690-6
Microorganism:

Yes

IUPAC name4-(2-aminoethyl)benzenesulfonyl fluoride
SMILESC1=CC(=CC=C1CCN)S(=O)(=O)F
InchiInChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
FormulaC8H10FNO2S
PubChem ID1701
Molweight203.24
LogP1.7
Atoms13
Bonds3
H-bond Acceptor4
H-bond Donor1
Chemical Classificationaromatic compounds nitrogen compounds sulfur compounds benzenoids amines halogenated compounds sulfonyls
Supernatural-IDSN0225208

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


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


2-aminoguanidine

Compound Details

Synonymous names
aminoguanidine
Pimagedine
Hydrazinecarboximidamide
79-17-4
Guanyl hydrazine
2-aminoguanidine
Monoaminoguanidine
Imino semicarbazide
Aminate base
Pimagedine [INN]
GUANIDINE, AMINO-
Hydrazinecarboximidamide(9CI)
2-azanylguanidine
SCQ4EZQ113
CHEMBL225304
CHEBI:40618
Carbamimidic acid, hydrazide; Guanylhydrazine
GER-11
[3H]-Pimagedine
AGU
CCRIS 3511
EINECS 201-183-1
UNII-SCQ4EZQ113
amino guanidine
1-aminoguanidine
1-amino-guanidine
Aminoguanidine (AG)
Tocris-0787
Lopac-A-7009
Lopac-A-8835
AMINOGUANIDINE [MI]
PIMAGEDINE [MART.]
PIMAGEDINE [WHO-DD]
Lopac0_000050
Lopac0_000103
AMY873
GTPL5135
DTXSID5040964
BDBM86154
HY-B1041A
CAS_2146
NSC_2146
BDBM50207159
HSCI1_000380
STL190849
YM-585
AKOS009031153
CCG-204198
DB05383
MDL-201228
SDCCGSBI-0050039.P002
SDCCGSBI-0050091.P002
NCGC00015082-01
NCGC00015082-02
NCGC00015082-03
NCGC00015082-04
NCGC00015082-05
NCGC00015082-06
NCGC00015082-07
NCGC00015082-14
NCGC00015082-15
NCGC00024791-01
NCGC00024791-02
NCGC00024791-03
CS-0013747
NS00018672
AB00443011_04
Q409583
SR-01000075164-1
W-104265
BRD-K25114078-003-07-3
BRD-K25114078-003-08-1
Microorganism:

No

IUPAC name2-aminoguanidine
SMILESC(=NN)(N)N
InchiInChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
FormulaCH6N4
PubChem ID2146
Molweight74.09
LogP-1.5
Atoms5
Bonds0
H-bond Acceptor2
H-bond Donor3
Chemical Classificationnitrogen compounds imides hydrazines amines
CHEBI-ID40618

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus NigerKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Nigerinoculated potato samplesGC-MSno