Results for:
Species: Burkholderia arboris

(2R)-2-(4-chloro-2-methylphenoxy)propanoic Acid

Compound Details

Synonymous names
Mecoprop-P
16484-77-8
(R)-Mecoprop
(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid
d-Mecoprop
Duplosan KV
(+)-Mcpp
Mecoprop-P [ISO]
2M-4XP
(R)-2-(4-Chloro-2-methylphenoxy)propanoic acid
(R)-2-(4-Chloro-2-methylphenoxy)propionic acid
(R)-2-(4-chloro-o-tolyloxy)propionic acid
DTXSID3032670
CHEBI:75703
455R9M917H
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, (2R)-
(R)-2-(4-Chloro-2-methylphenoxy)propionate
Mecoprop, D-
(+)-(R)-2-(4-chloro-2-methylphenoxy)propionic acid
D(+)-Mecoprop
EINECS 240-539-0
UNII-455R9M917H
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, (R)-
IPPONJIME EKIZAI
(+)-MECOPROP
EC 240-539-0
(R)-MCPP
SCHEMBL54983
MECOPROP, (+)-
(R)-(+)-MECOPROP
Propionic acid, 2-((4-chloro-o-tolyl)oxy)-, (+)-
CHEMBL2145254
DTXCID1012670
MECOPROP (+)-FORM [MI]
Tox21_303709
NCGC00163806-01
NCGC00357025-01
Mecoprop-P 100 microg/mL in Acetonitrile
CAS-16484-77-8
CS-0251204
NS00085172
C18608
G73597
Mecoprop-P, PESTANAL(R), analytical standard
(+)-2-(4-chloro-2-methylphenoxy)propanoic acid
EN300-5398651
(+)-2-(4-Chloro-2-methylphenoxy)propionic acid
(2R)-2-(4-chloro-2-methylphenoxy)propionic acid
(+)-2-(4-CHLORO-O-TOLYLOXY)PROPIONIC ACID
J-010167
Q27145490
Z1269231761
Microorganism:

Yes

IUPAC name(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid
SMILESCC1=C(C=CC(=C1)Cl)OC(C)C(=O)O
InchiInChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1
FormulaC10H11ClO3
PubChem ID185588
Molweight214.64
LogP3.1
Atoms14
Bonds3
H-bond Acceptor3
H-bond Donor1
Chemical Classificationbenzenoids ethers organic acids chlorides aromatic compounds carboxylic acids halogenated compounds
CHEBI-ID75703

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


1,4-dichlorobenzene

Compound Details

Synonymous names
1,4-DICHLOROBENZENE
106-46-7
p-Dichlorobenzene
paradichlorobenzene
para-Dichlorobenzene
Paracide
Paramoth
Dichlorobenzene
Paranuggets
Santochlor
Paradow
Benzene, 1,4-dichloro-
Evola
Persia-perazol
p-Dichlorobenzol
p-Chlorophenyl chloride
Globol
Paradi
p-Dichlorbenzol
Para crystals
Dichlorocide
Di-chloricide
Paradichlorbenzol
PDCB
p-Diclorobenzene
1,4-Dichloorbenzeen
p-Dichloorbenzeen
Paradichlorobenzol
1,4-Dichlor-benzol
dichloricide
1,4-Diclorobenzene
Benzene, p-dichloro-
1,4-dichloro-benzene
Parazene
RCRA waste number U070
RCRA waste number U071
RCRA waste number U072
Para-zene
Dichlorobenzene, p-
NCI-C54955
Kaydox
p-Dichlorbenzene
PDB
NSC 36935
Dichlorobenzene, para
D149TYB5MK
1,3-Cyclohexadien-5-yne,1,4-dichloro-
CHEMBL190982
DTXSID1020431
CHEBI:28618
MFCD00000604
NSC-36935
NCGC00094540-01
4-Dichlorobenzene
DTXCID30431
p-DCB
Caswell No. 632
p-Dichlorbenzol [German]
p-Dichloorbenzeen [Dutch]
Paradichlorbenzol [German]
p-Diclorobenzene [Italian]
1,4-chlorobenzene
68890-93-7
CAS-106-46-7
CCRIS 307
1,4-Dichloorbenzeen [Dutch]
1,4 dichlorobenzene
1,4-Dichlor-benzol [German]
1,4-Diclorobenzene [Italian]
HSDB 523
EINECS 203-400-5
RCRA waste no. D027
RCRA waste no. U072
UNII-D149TYB5MK
EPA Pesticide Chemical Code 061501
diclorobenzene
AI3-0050
p-dichlorobenzen
AI3-00050
p-dichloro-benzene
Benzene,4-dichloro-
Dichlorobenzene, solid
1, 4-Dichlorobenzene
Spectrum_001891
SpecPlus_000512
Benzene, 1,4-dichloro-, radical ion(1-)
Spectrum2_001869
Spectrum3_000846
Spectrum4_000686
Spectrum5_002008
p-Dichlorbenzol(GERMAN)
p-Dichloorbenzeen(DUTCH)
Para-Dichlorobenzene,(S)
WLN: GR DG
EC 203-400-5
p-Diclorobenzene(ITALIAN)
Dichlorobenzene, p-, solid
SCHEMBL5191
BSPBio_002431
KBioGR_001151
KBioSS_002421
SPECTRUM330055
BIDD:ER0278
DivK1c_006608
SPBio_001718
P-DICHLOROBENZENE [MI]
1, 4-Dichloorbenzeen(DUTCH)
1,4-Dichlor-benzol(GERMAN)
1,4-Diclorobenzene(ITALIAN)
1,4-Dichlorobenzene, >=99%
KBio1_001552
KBio2_002415
KBio2_004983
KBio2_007551
KBio3_001931
PARADICHLOROBENZENE [VANDF]
PARADICHLOROBENZENE [MART.]
AMY40774
HY-Y0496
NSC36935
1,4-DICHLOROBENZENE [HSDB]
PARADICHLOROBENZENE [WHO-DD]
Tox21_111293
Tox21_200399
Tox21_300018
1,4-Dichlorobenzene-UL-14C, neat
BDBM50159263
c0593
CCG-39407
s6300
STL445582
AKOS000120016
MCULE-2384194593
UN 1592
1,4-Dichlorobenzene (ACD/Name 4.0)
NCGC00094540-02
NCGC00094540-03
NCGC00094540-04
NCGC00094540-05
NCGC00253934-01
NCGC00257953-01
55232-43-4
Benzene,1-chloro-4-(chloro-38cl)-(9ci)
CS-0015284
D0687
NS00010822
S0666
EN300-19990
1,4-Dichlorobenzene 10 microg/mL in Isooctane
106-46-7; 25321-22-6(mixedisomers)
C07092
G75779
1,4-Dichlorobenzene 100 microg/mL in Methanol
1,4-Dichlorobenzene 1000 microg/mL in Methanol
1,4-Dichlorobenzene, SAJ first grade, >=99.0%
Q161529
J-503986
1,4-Dichlorobenzene, PESTANAL(R), analytical standard
F0001-0123
Z104476304
InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4
Microorganism:

Yes

IUPAC name1,4-dichlorobenzene
SMILESC1=CC(=CC=C1Cl)Cl
InchiInChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
FormulaC6H4Cl2
PubChem ID4685
Molweight147
LogP3.4
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds halogenated compounds chlorides benzenoids
CHEBI-ID28618
Supernatural-IDSN0261556

mVOC Specific Details

Boiling Point
DegreeReference
173.9 °C peer reviewed
Volatilization
The Henry's Law constant for 1,4-dichlorobenzene is 2.41X10-3 atm-cu m/mole at 20 °C(1). This value indicates that 1,4-dichlorobenzene will volatilize from water(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 approximately 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 5 days(SRC). 1,4-Dichlorobenzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is expected. 1,4-Dichlorobenzene is expected to volatilize from dry soil surfaces based on a vapor pressure of 1.74 mm Hg at 25 °C(3).
Soil Adsorption
An experimental Koc value of 273(1) was determined for 1,4-dichlorobenzene in silt loam soil and a value of 390 was reported in Lincoln fine sand(2). According to a recommended classification scheme(3), these Koc values suggest that 1,4-dichlorobenzene has moderate mobility in soil(SRC). A log Koc value of 4.8 was measured for 1,4-dichlorobenzene from sediment of Lake Ketelmeer, Netherlands(4).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANABoots et al. 2014
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusMueller–HintonTD/GC-MSno
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


1-hydroxynaphthalene-2-carboxylic Acid

Compound Details

Synonymous names
1-Hydroxy-2-naphthoic acid
86-48-6
1-hydroxynaphthalene-2-carboxylic acid
1-Naphthol-2-carboxylic acid
2-Carboxy-1-naphthol
2-Naphthalenecarboxylic acid, 1-hydroxy-
1-Hydroxy-2-naphthoate
1-HYDROXY-2-NAPHTHALENECARBOXYLIC ACID
2-Naphthoic acid, 1-hydroxy-
alpha-Hydroxynaphthoic acid
1-Hydroxy-2-naphthoicacid
CARBOXYNAPHTHOL
MFCD00003960
CHEMBL229299
U8LZ3R07L8
CHEBI:36108
NSC-3717
Xinafoic acid
UNII-U8LZ3R07L8
1HN
NSC 3717
EINECS 201-674-0
LDHA Inhibitor, 5
AI3-28524
bmse000689
1-HYDROXY-NAPHTHALENE-2-CARBOXYLIC ACID
C03203
Oprea1_291089
SCHEMBL25244
.alpha.-Hydroxynaphthoic acid
1 -hydroxy-2-naphthoic acid
DTXSID5058937
NSC3717
1-hydroxynaphthalene-2-carboxylate
HMS1719F05
hydroxynaphthalene-2-carboxylic acid
BBL027444
BDBM50219487
s6364
STL373496
AKOS001080081
CS-W016819
FS-3779
HY-W016103
MCULE-9774378658
1-hydroxy-2-naphthalene carboxylic acid
1-Hydroxynaphthalenecarboxylic acid-(2)
1-oxidanylnaphthalene-2-carboxylic acid
1-HYDROXY-2-NAPHTHOIC ACID [MI]
1-Hydroxy-2-naphthoic acid, >=97.0%
AC-13237
BP-12641
SY007524
DB-056929
H0279
H0796
NS00022846
EN300-16632
D70638
A841684
W-104066
Q27104334
Z56347239
F2191-0001
InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14
Microorganism:

Yes

IUPAC name1-hydroxynaphthalene-2-carboxylic acid
SMILESC1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
InchiInChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
FormulaC11H8O3
PubChem ID6844
Molweight188.18
LogP2.6
Atoms14
Bonds1
H-bond Acceptor3
H-bond Donor2
Chemical Classificationaromatic compounds acids phenols carboxylic acids benzenoids organic acids
CHEBI-ID36108
Supernatural-IDSN0347108

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

Compound Details

Synonymous names
Halofuginone
(+)-Halofuginone
Halocur
Halofuginone, (+)-
55837-20-2
6-Chloro-7-bromo-(+)-febrifugine
Halofuginon
Halofuginonum
H84E4Y7HC9
L31MM1385E
(+/-)-trans-7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidyl)-acetonyl)-4(3H)-quinazolinone
Halofuginone [INN:BAN]
7-Bromo-6-chloro-3-(3-((2R,3S)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone
868851-54-1
Halofunginone
7-Bromo-6-Chloro-3-{3-[(2r,3s)-3-Hydroxypiperidin-2-Yl]-2-Oxopropyl}quinazolin-4(3h)-One
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-((2R,3S)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-
rel-7-Bromo-6-chloro-3-(3-((2R,3S)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one
NSC713205
HALOFUGINONE [INN]
Halofuginonum [INN-Latin]
Halofuginona [INN-Spanish]
UNII-L31MM1385E
HalocurTM
HT-100
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one
HFG
HALOFUGINONE [MI]
UNII-H84E4Y7HC9
SCHEMBL9541147
CHEMBL1199540
7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxopropyl]-4(3H)-Quinazolinone
DTXSID301339439
s8144
AKOS022185424
CCG-268823
DB04866
(+-)-trans-7-Brom-6-chlor-3-(3-(3-hydroxy-2-piperidyl)acetonyl-4(3H)-chinazolinon
(+-)-trans-7-Bromo-6-chloro-3-(3-(3-hydroxy-2-piperidyl)acetonyl-4(3H)-quinazolinone
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
trans-7-Bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone
4(3H4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, trans-(+/-)-
HALOFUGINONE [EMA EPAR VETERINARY]
rel-7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone
NS00017223
Q4132745
(+/-)-trans-7-Bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-4(3H)-quinazolinone hydrobromide
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-((2R,3S)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-, rel-
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, trans-
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, trans-(+-)-
4(3H)-QUINAZOLINONE, 7-BROMO-6-CHLORO-3-(3-(3-HYDROXY-2-PIPERIDINYL)-2-OXOPROPYL)-, TRANS-(+/-)-
7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one
Microorganism:

Yes

IUPAC name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
SMILESC1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
InchiInChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1
FormulaC16H17BrClN3O3
PubChem ID456390
Molweight414.7
LogP1.4
Atoms24
Bonds4
H-bond Acceptor5
H-bond Donor2
Chemical Classificationamines quinazolines alcohols aromatic compounds halogenated compounds benzenoids bromides chlorides heterocyclic compounds ketones nitrogen compounds
Supernatural-IDSN0216206-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

Compound Details

Synonymous names
methylthiouracil
6-Methyl-2-thiouracil
56-04-2
4-hydroxy-2-mercapto-6-methylpyrimidine
Thimecil
2-Mercapto-6-methylpyrimidin-4-ol
Methiocil
Alkiron
2-Thio-6-methyluracil
Thiomecil
Thiothymin
Metacil
Basethyrin
Prostrumyl
Thyreonorm
Thyreostat
Tiomeracil
Antibason
Basecil
Methacil
Methiacil
Methicil
Muracil
Orcanon
Strumacil
Thiomidil
Thioryl
Thiuryl
Tiotiron
Thyril
Thyreostat I
Tiorale M
6-Methylthiouracil
4-Methyl-2-thiouracil
4(1H)-Pyrimidinone, 2,3-dihydro-6-methyl-2-thioxo-
6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
6-Thio-4-methyluracil
Usaf ek-6454
6-Methyl-2-mercaptouracil
Uracil, 6-methyl-2-thio-
6-methyl-2-sulfanylpyrimidin-4-ol
6-Methyl-2-thiouracyl
Rcra waste number U164
6-Metil-tiouracile
2-Mercapto-4-hydroxy-6-methylpyrimidine
2-Mercapto-6-methylpyrimid-4-one
2-Mercapto-6-methylpyrimidin-4(1H)-one
Thiothyron
Muracin
Methylthiouracil [INN]
2-Thio-6-methyl-1,3-pyrimidin-4-one
2-Thio-4-oxo-6-methyl-1,3-pyrimidine
2-Mercapto-6-methyl-4-pyrimidinol
NSC 193526
NSC-193526
MTU
2,3-Dihydro-6-methyl-2-thioxo-4(1H)-pyrimidinone
2-Mercapto-6-methyl-4-pyrimidone
91795-77-6
MLS000069452
6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
DTXSID2020890
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CHEBI:82346
QW24888U5F
NSC-9378
NSC 43815
NCGC00091124-02
Methylthiouracil (INN)
SMR000059030
Methyl thiouracil
1123-10-0
Methacil (VAN)
Alkiron (VAN)
DTXCID60890
Metacil (VAN)
WLN: T6MYMVJ BUS F1
Metiltiouracile
Metiltiouracilo
Metiltiouracile [DCIT]
Methylthiouracile
Methylthiouracilum
CAS-56-04-2
6-Methyl-2-thio-2,3H)-pyrimidinedione
6-Methyl-2-(methylthio)-4(3H)-pyrimidinone; 6-Methyl-2-(methylthio)-4-hydroxypyrimidine; 6-Methyl-2-(methylthio)-4-pyrimidone; NSC 193525; NSC 37678
CCRIS 409
6-Metil-tiouracile [Italian]
Metiltiouracilo [INN-Spanish]
Methylthiouracile [INN-French]
Methylthiouracilum [INN-Latin]
6-Methyl-2-thiouracyl [Czech]
HSDB 3366
EINECS 200-252-3
4-Hydroxy-6-methyl-2-thiopyrimidine
RCRA waste no. U164
Methylthiouracil [USP:INN]
UNII-QW24888U5F
AI3-25476
6-Methyl-2-thio-2,4-(1H3H)-pyrimidinedione
6-Methyl-2-thio-2,4-(1H,3H)-pyrimidinedione
Thimecil (TN)
Prestwick_330
Methyl-6-thiouracil
6-Methyl-4-oxo-2-thioxo1,2,3,4-tetrahydropyrimidine
Spectrum_001031
Opera_ID_172
Spectrum2_001276
Spectrum3_000676
Spectrum4_000864
Spectrum5_001325
2-Thiouracil, 6-methyl-
6-?Methyl-?2-?thiouracil
BSPBio_002371
KBioGR_001527
KBioSS_001511
METHYLTHIOURACIL [MI]
MLS002415706
MLS004491793
DivK1c_000719
SCHEMBL159989
SPECTRUM1500408
SPBio_001272
METHYLTHIOURACIL [HSDB]
METHYLTHIOURACIL [IARC]
CHEMBL1330588
METHYLTHIOURACIL [MART.]
SCHEMBL11433163
URACIL,6-METHYL,2-THIO
HMS502D21
KBio1_000719
KBio2_001511
KBio2_004079
KBio2_006647
KBio3_001591
METHYLTHIOURACIL [WHO-DD]
NSC9378
NINDS_000719
HMS1757B09
HMS1923M13
HMS2091F08
HMS2231B20
HMS3370O12
HMS3652O03
KUC108906N
Pharmakon1600-01500408
BCP21374
HY-B0513
NSC 9378
STR00648
Tox21_111088
Tox21_201870
Tox21_300497
BBL013188
CCG-39119
MFCD00006040
NSC193526
NSC757116
s3138
STL163967
STL352586
STL352692
AKOS000119183
AKOS001015710
AKOS001777669
AKOS002663079
AKOS025117304
Tox21_111088_1
4-hydroxy-6-methyl-pyrimidine-2-thiol
AM87068
CCG-214821
DB13644
KSC-27-038
MCULE-5250952546
NSC-757116
PS-4510
6-methyl-2-thioxo-1H-pyrimidin-4-one
IDI1_000719
NCGC00091124-01
NCGC00091124-03
NCGC00091124-04
NCGC00091124-05
NCGC00091124-06
NCGC00093364-02
NCGC00178683-01
NCGC00254505-01
NCGC00259419-01
4-Hydroxy-2-mercapto-6-methyl pyrimidine
6-methyl-2-sulfanylpyrimidin-4(3H)-one
AC-10803
SBI-0051446.P003
4-hydroxy-6-methylpyrimidine-2(1h)-thione
EU-0095998
M0443
NS00000054
SW088218-2
EN300-16769
4-Hydroxy-2-mercapto-6-methylpyrimidine, 95%
6-Methyl-2-thio-2,4(1H,3H)-pyrimidinedione
C19265
D07231
A830898
AC-907/30003038
SR-05000002026
2,3-dihydro-6-methyl-2-thioxopyrimidin-4(1H)-one
4[1H]-Pyrimidinone, 2,3-dihydro-6-methyl-thioxo
6-Methyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
Q6824062
SR-05000002026-1
W-105535
6-Methyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone #
Z56771013
6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine
F0213-0019
F0827-0300
6-Methyl-2-thiouracil, VETRANAL(TM), analytical standard
6-Methyl-2-thiouracil, purum, >=98.0% S basis (elemental analysis)
InChI=1/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9
Microorganism:

Yes

IUPAC name6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1=CC(=O)NC(=S)N1
InchiInChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
FormulaC5H6N2OS
PubChem ID667493
Molweight142.18
LogP-0.2
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor2
Chemical Classificationamides nitrogen compounds sulfur compounds heterocyclic compounds thiocarbamides
CHEBI-ID82346
Supernatural-IDSN0137234

mVOC Specific Details

Volatilization
Due to a lack of data, the tendency for methylthiouracil to volatilize from water and moist near-surface soil cannot be estimated(SRC). Based upon a report that the compound readily sublimes(1), however, loss of methylthiouracil from surfaces and dry near-surface soil may occur via sublimation(SRC).
Soil Adsorption
Based upon a water solubility of 533.2 mg/l at 25 °C(1), a Koc of 138 can be calculated for methylthiouracil using a recommended regression equation(2,SRC). Based upon this estimated Koc, methylthiouracil will be expected to be highly mobile in soil(3,SRC) and will not be expected to significantly adsorb to soil, sediment or suspended particulate matter(3,SRC).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl Dihydrogen Phosphate

Compound Details

Synonymous names
deoxyribose 5-phosphate
2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE
2-deoxyribose-5-phosphate
deoxyribose-5-P
2-deoxyribose-5-P
2-deoxy-alpha-D-ribose 5-phosphate
DEOXY-RIBOSE-5P
ABASIC DEOXYRIBOSE
2-deoxy-D-ribose-5-phosphate
SCHEMBL20597055
CHEBI:190741
2-deoxy-alpha-delta-ribose 5-phosphate
2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranose
Q27457178
[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
{[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Microorganism:

Yes

IUPAC name[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC1C(C(OC1O)COP(=O)(O)O)O
InchiInChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1
FormulaC5H11O7P
PubChem ID45934311
Molweight214.11
LogP-2.6
Atoms13
Bonds3
H-bond Acceptor7
H-bond Donor4
Chemical Classificationalcohols phosphorus compounds ethers heterocyclic compounds
CHEBI-ID190741
Supernatural-IDSN0188469-02

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


(E)-1-methylselanylsulfanylprop-1-ene

Compound Details

Synonymous names
Methyl 1-propene-1-sulfenoselenoate
4-Thia-5-selena-2-hexene
CHEBI:178162
(E)-1-methylselanylsulanylprop-1-ene
Methyl 1-propene-1-sulfenoselenoate, 9CI
Microorganism:

Yes

IUPAC name(E)-1-methylselanylsulfanylprop-1-ene
SMILESCC=CS[Se]C
InchiInChI=1S/C4H8SSe/c1-3-4-5-6-2/h3-4H,1-2H3/b4-3+
FormulaC4H8SSe
PubChem ID14907473
Molweight167.14
LogP0
Atoms6
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationselenides sulfur compounds
CHEBI-ID178162
Supernatural-IDSN0288153-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic Acid

Compound Details

Synonymous names
2-(alpha-D-mannosyl)-D-glyceric acid
(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid
2-O-alpha-mannosyl-D-glycerate
(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
beta-mannosylglycerate
2-O-(alpha-D-mannosyl)-D-glycerate
2-O-(alpha-D-Mannopyranosyl)-D-glycerate
2M8
2-O-mannosylglycerate
CHEBI:15847
Q27098255
Microorganism:

Yes

IUPAC name(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESC(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O
InchiInChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1
FormulaC9H16O9
PubChem ID5460194
Molweight268.22
LogP-3.1
Atoms18
Bonds5
H-bond Acceptor9
H-bond Donor6
Chemical Classificationacids alcohols carboxylic acids heterocyclic compounds ethers organic acids
CHEBI-ID15847
Supernatural-IDSN0063206-03

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


3H-1,3-benzothiazole-2-thione

Compound Details

Synonymous names
2-Mercaptobenzothiazole
149-30-4
2-Benzothiazolethiol
Benzo[d]thiazole-2-thiol
Benzo[d]thiazole-2(3H)-thione
Captax
Benzothiazolethiol
MERCAPTOBENZOTHIAZOLE
1,3-Benzothiazole-2-thiol
118090-09-8
2(3H)-Benzothiazolethione
Dermacid
Benzothiazole-2-thiol
Sulfadene
2-MBT
Thiotax
Kaptax
Mertax
Rokon
Rotax
Accelerator M
Vulkacit M
Ekagom G
Accel M
Mebetizole
Mebithizol
Kaptaks
Nuodeb 84
Soxinol M
Vulkacit Mercapto
Pneumax MBT
2-Mercaptobenzthiazole
Royal MBT
Mercaptobenzothiazol
Mercaptobenzthiazole
Vulkacit Mercapto/C
2-Mercptobenzothiazole
Pennac mbt powder
mebetizol
Benzothiazole-2-thione
2-Benzothiazolinethione
Nuodex 84
Usaf gy-3
Nocceler M
Usaf xr-29
MBT
Benzothiazole, mercapto-
2-Benzothiazolyl mercaptan
2-Merkaptobenzotiazol
2-Merkaptobenzthiazol
1,3-Benzothiazol-2-yl hydrosulfide
benzothiazolyl mercaptan
AG 63
Caswell No. 541
2-sulfanyl-1,3-benzothiazole
Perkacit MBT
CHEBI:34292
3H-1,3-benzothiazole-2-thione
2-Benzothiazolethiol(9CI)
NCI-C56519
Mercaptobenzothiazole (VAN)
CCRIS 891
DTXSID1020807
HSDB 4025
NSC 2041
EINECS 205-736-8
UNII-5RLR54Z22K
Accelerator mercapto
EPA Pesticide Chemical Code 051701
5RLR54Z22K
AI3-00985
2-Mercaptobenzothioazole
2-mercapto-benzothiazole
NSC-2041
MFCD00005781
1,3-Benzothiazole-2-thione
DTXCID90807
2-Sulphanyl-1,3-benzothiazole
NSC2041
EC 205-736-8
1,3-benzothiazole-2(3H)-thione
1,3-Benzothiazol-2-yl hydrosulphide
NCGC00091643-07
NCGC00091643-08
Kaptax [Czech]
2-thiobenzothiazole
2(3H)-Benzothiazolethione, potassium salt
C7H5NS2
pennac mbt
Thiot ax
Sanceler M
Wobezit M
2-MERCAPTOBENZOTHIAZOLE (IARC)
2-MERCAPTOBENZOTHIAZOLE [IARC]
Nonflex NB
captax, zinc salt
CAS-149-30-4
captax, sodium salt
2-Merkaptobenzthiazol [Czech]
2-Merkaptobenzotiazol [Polish]
Vulkacit Mercapto/MG
Aero Promoter 412
captax, potassium salt
2-Sulfanylbenzothiazole
2-Mercapto benzothiazole
Vulkafil ZN 94TT01
captax, lead(+2) salt
captax, cobalt(+2) salt
captax, copper(+2) salt
captax, silver(+1) salt
captax, bismuth(+3) salt
captax, mercury (+2) salt
Drmacid
thione tautomer
MBT (vulcanization accelerator)
Skin Balm
MBT, captax
2-benzothiazolthiol
2-mercaptobenzthiazol
mercapto-benzothiazole
2-Benzothiazolethione
2-mercaptobenzothiazol
2-mercapto-benzthiazole
Spectrum_001669
SpecPlus_000728
155-04-4
Spectrum2_001666
Spectrum3_001665
Spectrum4_000628
Spectrum5_001400
2(3H)-Benzothiazoletione
Epitope ID:116044
Benzothiazole, 2-mercapto-
SCHEMBL23237
BSPBio_003449
KBioGR_001216
KBioSS_002149
Sulfodene Medication for Dogs
BIDD:ER0373
DivK1c_006824
SPECTRUM1504225
2-MercaptobenzothiazoleDermacid
SPBio_001851
2-Mercaptobenzothiazole, 97%
CHEMBL111654
155-04-4 (zinc salt)
WLN: T56 BN DSJ CSH
Vulkacit M, vulkacit merkapto/c
KBio1_001768
KBio2_002149
KBio2_004717
KBio2_007285
KBio3_002669
2-Mercaptobenzothiazole (2-MBT)
7778-70-3 (potassium salt)
AMY23224
MERCAPTOBENZOTHIAZOLE [HSDB]
Tox21_113450
Tox21_400016
2-MERCAPTOBENZOTHIAZOLE [MI]
BDBM50444459
c1019
CCG-39092
STK499589
MERCAPTOBENZOTHIAZOLE [WHO-DD]
AKOS000119128
AKOS002337495
1,3-Benzothiazol-2-yl hydrosulfide #
CS-W017829
DB11496
FS-1801
HY-W017113
MCULE-4331370211
4162-43-0 (copper(+2) salt)
BENZ-1,3-THIAZOLIDINE-2-THIONE
NCGC00091643-01
NCGC00091643-02
NCGC00091643-04
NCGC00091643-05
NCGC00091643-06
NCGC00091643-09
NCGC00091643-10
NCGC00091643-12
AC-11606
2,3-DIHYDROBENZOTHIAZOLE-2-THIONE
DB-042988
DB-351054
2-MERCAPTOBENZOTHIAZOLE [GREEN BOOK]
M0055
M0247
NS00000568
EN300-21479
D70518
F71266
2-Mercaptobenzothiazole, technical, >=90% (T)
AB00053232-04
A808877
A927195
AE-641/31369054
Q904160
Q-200294
BRD-K55160477-001-02-1
BRD-K55160477-001-03-9
F3066-0005
Z104499140
XO9
Microorganism:

Yes

IUPAC name3H-1,3-benzothiazole-2-thione
SMILESC1=CC=C2C(=C1)NC(=S)S2
InchiInChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
FormulaC7H5NS2
PubChem ID697993
Molweight167.3
LogP2.4
Atoms10
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationsulfur compounds thiols thiazoles nitrogen compounds aromatic compounds benzenoids heterocyclic compounds
CHEBI-ID34292
Supernatural-IDSN0462823

mVOC Specific Details

Boiling Point
DegreeReference
0.2 NA peer reviewed
Volatilization
The Henry's Law constant for 2-mercaptobenzothiazole is estimated as 4.1X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 2.25X10-8 mm Hg(1), and water solubility, 120 mg/L(2). This Henry's Law constant indicates that 2-mercaptobenzothiazole is expected to be essentially nonvolatile from water surfaces(3). 2-Mercaptobenzothiazole's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 2-Mercaptobenzothiazole is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of 2-mercaptobenzothiazole was measured as 677, 326 and 1360 in California sandy loam, California clay loam and California sandy soil respectively(1). The Koc of 2-mercaptobenzothiazole was measured as 2130, 3560 and 2590 in three different sediments(1). The Koc of 2-mercaptobenzothiazole was measured as 915, 863, 1429 and 1829 in Drummer silty clay loam, Spinks sandy loam, Ray silt loam and Lintonia sandy loam soil respectively(1). According to a classification scheme(2), these estimated Koc values suggest that 2-mercaptobenzothiazole is expected to have moderate to slight mobility in soil. The pKa of 2-mercaptobenzothiazole is 7.03(1), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(3).
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL23111011317
Massbank Spectrum MSBNK-BAFG-CSL23111011318
Massbank Spectrum MSBNK-BAFG-CSL23111011319
Massbank Spectrum MSBNK-BAFG-CSL23111011320
Massbank Spectrum MSBNK-BAFG-CSL23111011321
Massbank Spectrum MSBNK-BAFG-CSL23111011322
Massbank Spectrum MSBNK-BAFG-CSL23111011323
Massbank Spectrum MSBNK-BAFG-CSL23111011324
Massbank Spectrum MSBNK-BAFG-CSL23111011325
Massbank Spectrum MSBNK-BAFG-CSL23111011326
Massbank Spectrum MSBNK-BAFG-CSL23111011327
Massbank Spectrum MSBNK-BAFG-CSL23111011328
Massbank Spectrum MSBNK-BAFG-CSL2311108507
Massbank Spectrum MSBNK-BAFG-CSL2311108508
Massbank Spectrum MSBNK-BAFG-CSL2311108509
Massbank Spectrum MSBNK-CASMI_2016-SM820603
Massbank Spectrum MSBNK-CASMI_2016-SM820653
Massbank Spectrum MSBNK-CASMI_2016-SM878502
Massbank Spectrum MSBNK-CASMI_2016-SM878551
Massbank Spectrum MSBNK-Eawag-EQ319001
Massbank Spectrum MSBNK-Eawag-EQ319002
Massbank Spectrum MSBNK-Eawag-EQ319003
Massbank Spectrum MSBNK-Eawag-EQ319004
Massbank Spectrum MSBNK-Eawag-EQ319005
Massbank Spectrum MSBNK-Eawag-EQ319006
Massbank Spectrum MSBNK-Eawag-EQ319007
Massbank Spectrum MSBNK-Eawag-EQ319008
Massbank Spectrum MSBNK-Eawag-EQ319009
Massbank Spectrum MSBNK-Eawag-EQ319051
Massbank Spectrum MSBNK-Eawag-EQ319052
Massbank Spectrum MSBNK-Eawag-EQ319053
Massbank Spectrum MSBNK-Eawag-EQ319054
Massbank Spectrum MSBNK-Eawag-EQ319055
Massbank Spectrum MSBNK-Eawag-EQ319056
Massbank Spectrum MSBNK-Eawag-EQ319057
Massbank Spectrum MSBNK-Eawag-EQ319058
Massbank Spectrum MSBNK-Eawag-EQ319059

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate

Compound Details

Synonymous names
2-(alpha-D-mannosyl)-D-glycerate
mannosylglycerate
2-O-(alpha-D-mannosyl)-D-glycerate
2-O-(alpha-D-Mannopyranosyl)-D-glycerate
CHEBI:57541
2-(alpha-D-mannosyl)-D-glycerate anion
(2R)-2-O-(alpha-D-mannosyl)-glycerate
Q27124767
(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoate
Microorganism:

Yes

IUPAC name(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
SMILESC(C1C(C(C(C(O1)OC(CO)C(=O)[O-])O)O)O)O
InchiInChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1
FormulaC9H15O9-
PubChem ID46878394
Molweight267.21
LogP-2.5
Atoms18
Bonds4
H-bond Acceptor9
H-bond Donor5
Chemical Classificationesters ethers heterocyclic compounds alcohols
CHEBI-ID57541

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


(methyldiselanyl)methane

Mass-Spectra

Compound Details

Synonymous names
DIMETHYL DISELENIDE
Dimethyldiselenide
7101-31-7
Methyl diselenide
(methyldiselanyl)methane
Diselenide, dimethyl
(CH3Se)2
1,2-Dimethyldiselane
Diselenobismethane
MFCD00008254
AH7TJ8228U
dimethyldiselane
EINECS 230-410-7
Methyl diselenide, 8CI
1,2-Dimethyldiselane #
Dimethyl diselenide, 96%
Diselane, 1,2-dimethyl-
UNII-AH7TJ8228U
DTXSID40221237
CHEBI:176517
AMY31938
AKOS015840122
SY048201
DB-055480
CS-0199215
D3290
NS00080238
H10908
A837049
Microorganism:

Yes

IUPAC name(methyldiselanyl)methane
SMILESC[Se][Se]C
InchiInChI=1S/C2H6Se2/c1-3-4-2/h1-2H3
FormulaC2H6Se2
PubChem ID23496
Molweight188.01
LogP0
Atoms4
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationselenides
CHEBI-ID176517
Supernatural-IDSN0393814

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaGeobacillus Stearothermophilusn/an/ano
ProkaryotaMethanobacterium Formicicumn/an/ano
ProkaryotaMethanosarcina Barkerin/an/ano
ProkaryotaClostridium Collagenovoransn/an/ano
ProkaryotaDesulfovibrio Vulgarisn/an/ano
ProkaryotaDesulfovibrio Gigasn/an/ano
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


Dioxido-oxo-sulfanylidene-lambda6-sulfane

Compound Details

Synonymous names
thiosulfate
THIOSULFATE ION
Thiosulphate
Thiosulfate ion(2-)
thiosulfate(2-)
Thiosulfate (2-)
14383-50-7
Thiosulphate ion
UNII-LLT6XV39PY
LLT6XV39PY
Thiosulfate (S2O32-)
trioxidosulfidosulfate(2-)
THIOSULPHATE ION(2-)
CHEBI:16094
THIOSULPHATE (S2O32-)
S2O3(2-)
trioxido-1kappa(3)O-disulfate(S--S)(2-)
(SO3S)(2-)
[SO3S](2-)
sulfurothioate
Thiosulfates
DTXSID80932118
DHCDFWKWKRSZHF-UHFFFAOYSA-L
dioxido-oxo-sulfanylidene-lambda6-sulfane
Q410739
Microorganism:

Yes

IUPAC namedioxido-oxo-sulfanylidene-lambda6-sulfane
SMILES[O-]S(=O)(=S)[O-]
InchiInChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
FormulaO3S2-2
PubChem ID1084
Molweight112.13
LogP0.2
Atoms5
Bonds0
H-bond Acceptor4
H-bond Donor0
Chemical Classificationsulfur compounds
CHEBI-ID16094

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


7H-purine

Compound Details

Synonymous names
Purine
7H-Purine
120-73-0
9H-Purine
1H-Purine
149297-77-8
Isopurine
7H-Imidazo(4,5-d)pyrimidine
beta-Purine
Imidazo(4,5-d)pyrimidine
7H-Purine (9CI)
9H-Purine (VAN)
3,5,7-TRIAZAINDOLE
3H-purine
NSC 753
6H-Imidazo(4,5-d)pyrimidine
purine-ring
Purine base
.beta.-Purine
X 128
6H-Imidazo[4,5-d]pyrimidine
51953-03-8
MFCD00079221
W60KTZ3IZY
7H-Imidazo[4,5-d]pyrimidine
CHEBI:17258
NSC-753
Imidazo[4,5-d]pyrimidine
purin
1H-Purine (9CI)
EINECS 204-421-2
UNII-W60KTZ3IZY
3H-Imidazo(4,5-d)pyrimidine
AI3-50208
3,7-Triazaindole
Purine, 98%
bmse000454
1H-PURINE [MI]
SCHEMBL3157
{Imidazo[4,5-d]pyrimidine}
CHEMBL302239
NSC753
DTXSID5074470
SCHEMBL16858279
CHEBI:35586
CHEBI:35588
CHEBI:35589
{6H-Imidazo[4,5-d]pyrimidine}
WLN: T56 BM DN FN HNJ
{7H-Imidazo[4,} 5-d]pyrimidine
s6359
AKOS006223506
AKOS015913555
AB03029
CS-W008627
MCULE-5098208325
Purine, puriss., >=98.5% (HPLC)
AS-12907
HY-34431
SY064527
DB-049810
DB-264103
DB-264251
AM20080144
NS00014911
F87042
A804577
A919833
AC-907/25014050
Q188261
J-200113
1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21
Z1203730725
InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9
Microorganism:

Yes

IUPAC name7H-purine
SMILESC1=C2C(=NC=N1)N=CN2
InchiInChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
FormulaC5H4N4
PubChem ID1044
Molweight120.11
LogP-0.4
Atoms9
Bonds0
H-bond Acceptor3
H-bond Donor1
Chemical Classificationnot yet classified
CHEBI-ID17258
Supernatural-IDSN0182338

mVOC Specific Details

Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P103101_EF88
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P103101_F638
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P103101_FB57
Massbank Spectrum MSBNK-BAFG-CSL23111013208
Massbank Spectrum MSBNK-BAFG-CSL23111013209
Massbank Spectrum MSBNK-BAFG-CSL23111013210
Massbank Spectrum MSBNK-BAFG-CSL23111013211
Massbank Spectrum MSBNK-BAFG-CSL23111013212
Massbank Spectrum MSBNK-BAFG-CSL23111013213
Massbank Spectrum MSBNK-BAFG-CSL23111013214
Massbank Spectrum MSBNK-BAFG-CSL23111013215
Massbank Spectrum MSBNK-BAFG-CSL23111013216
Massbank Spectrum MSBNK-BAFG-CSL23111013217
Massbank Spectrum MSBNK-BAFG-CSL23111013218
Massbank Spectrum MSBNK-BAFG-CSL23111013219
Massbank Spectrum MSBNK-BAFG-CSL23111013336
Massbank Spectrum MSBNK-BAFG-CSL23111013337
Massbank Spectrum MSBNK-BAFG-CSL23111013338
Massbank Spectrum MSBNK-BAFG-CSL23111013339
Massbank Spectrum MSBNK-BAFG-CSL23111013340
Massbank Spectrum MSBNK-BAFG-CSL23111013341
Massbank Spectrum MSBNK-BAFG-CSL23111013342
Massbank Spectrum MSBNK-BAFG-CSL23111013343
Massbank Spectrum MSBNK-BAFG-CSL23111013344
Massbank Spectrum MSBNK-BAFG-CSL23111013345
Massbank Spectrum MSBNK-BAFG-CSL23111013346
Massbank Spectrum MSBNK-BAFG-CSL23111013347
Massbank Spectrum MSBNK-BAFG-CSL23111013348
Massbank Spectrum MSBNK-BAFG-CSL23111013349
Massbank Spectrum MSBNK-BAFG-CSL23111013350
Massbank Spectrum MSBNK-BAFG-CSL23111013351
Massbank Spectrum MSBNK-Keio_Univ-KO003748
Massbank Spectrum MSBNK-Keio_Univ-KO003749
Massbank Spectrum MSBNK-Keio_Univ-KO003750
Massbank Spectrum MSBNK-Keio_Univ-KO003751
Massbank Spectrum MSBNK-Keio_Univ-KO003752

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


2,4-dichlorobenzoic Acid

Compound Details

Synonymous names
2,4-DICHLOROBENZOIC ACID
50-84-0
Benzoic acid, 2,4-dichloro-
DTXSID0024977
CHEBI:30748
NSC-578
MFCD00002414
2,4-Dichlorobenzoicacid
0SR0320D45
NSC 578
2,4 dichlorobenzoic acid
EINECS 200-067-8
2,4-Dichloro-benzoic acid
BRN 1868192
AI3-14873
CCRIS 9472
UNII-0SR0320D45
2,4-Dichlorobenzoic Acid; Furosemide Imp. E (EP); 2,4-Dichlorobenzyl Alcohol Impurity E; Furosemide Impurity E
2,4-Dichlorbenzoic acid
WLN: QVR BG DG
bmse000672
C06670
SCHEMBL111279
DTXCID104977
NSC578
CHEMBL1492029
2,4-Dichlorobenzoic acid, 98%
STR01599
DICHLOROBENZOIC ACID, 2,4-
Tox21_200756
STK297837
AKOS000119754
CS-W013226
PS-4049
CAS-50-84-0
NCGC00091214-01
NCGC00091214-02
NCGC00091214-03
NCGC00258310-01
AC-22899
PD163264
SY007062
FUROSEMIDE IMPURITY E [EP IMPURITY]
AM20050123
D0337
NS00010527
EN300-18039
A23852
D77744
AB01333124-02
AG-617/02198062
W-105928
Q27104142
Z57127531
F2191-0069
2,4-Dichlorobenzoic acid, PESTANAL(R), analytical standard
InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11
Microorganism:

Yes

IUPAC name2,4-dichlorobenzoic acid
SMILESC1=CC(=C(C=C1Cl)Cl)C(=O)O
InchiInChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
FormulaC7H4Cl2O2
PubChem ID5787
Molweight191.01
LogP2.8
Atoms11
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationnot yet classified
CHEBI-ID30748
Supernatural-IDSN0014708

mVOC Specific Details

Boiling Point
DegreeReference
NA National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
Volatilization
NA
Soil Adsorption
NA
Vapor Pressure
PressureReference
NA
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL23111015948
Massbank Spectrum MSBNK-BAFG-CSL23111015949
Massbank Spectrum MSBNK-BAFG-CSL23111015950
Massbank Spectrum MSBNK-BAFG-CSL23111015951
Massbank Spectrum MSBNK-BAFG-CSL23111015952
Massbank Spectrum MSBNK-BAFG-CSL23111015953
Massbank Spectrum MSBNK-BAFG-CSL23111015954
Massbank Spectrum MSBNK-BAFG-CSL23111015955
Massbank Spectrum MSBNK-BAFG-CSL23111015956
Massbank Spectrum MSBNK-BAFG-CSL23111015957
Massbank Spectrum MSBNK-BAFG-CSL23111015958
Massbank Spectrum MSBNK-BAFG-CSL23111015959
Massbank Spectrum MSBNK-BAFG-CSL23111015960
Massbank Spectrum MSBNK-BAFG-CSL23111015961
Massbank Spectrum MSBNK-BAFG-CSL23111015962
Massbank Spectrum MSBNK-BAFG-CSL23111015963
Massbank Spectrum MSBNK-Keio_Univ-KO000674
Massbank Spectrum MSBNK-Keio_Univ-KO000675
Massbank Spectrum MSBNK-Keio_Univ-KO000676
Massbank Spectrum MSBNK-Keio_Univ-KO000677
Massbank Spectrum MSBNK-Keio_Univ-KO000678

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno