Results for:
chemical Classification: chlorides

Chloromethane

Mass-Spectra

Compound Details

Synonymous names
Chloromethane
METHYL CHLORIDE
74-87-3
Methane, chloro-
Monochloromethane
Methylchloride
Artic
Methylchlorid
CH3Cl
Clorometano
Chloor-methaan
Metylu chlorek
Chlor-methan
Cloruro di metile
Chlorure de methyle
RCRA waste number U045
R 40
MeCl
Refrigerant R40
CHEBI:36014
A6R43525YO
R-40
Freon 40
Caswell No. 557
Clorometano [Italian]
Chlor-methan [German]
Chlorocarbon
Methylchlorid [German]
Methyl Chloride (ca. 5.7% in Tetrahydrofuran, ca. 1mol/L)
Chloor-methaan [Dutch]
Metylu chlorek [Polish]
MFCD00000872
Cloruro di metile [Italian]
Chlorure de methyle [French]
Merrifield's peptide resin, 50-100 mesh
CCRIS 1124
HSDB 883
EINECS 200-817-4
UN1063
RCRA waste no. U045
EPA Pesticide Chemical Code 053202
carbon-chlorine
chloro-methane
methyl-chloride
UNII-A6R43525YO
AI3-01707
Chloro Methyl group
Cl-Me
a rt i c
Chloromethane 99.9%
EC 200-817-4
Chloromethane, >=99.5%
METHYL CHLORIDE [II]
METHYL CHLORIDE [MI]
2108-20-5
METHYL CHLORIDE [HSDB]
METHYL CHLORIDE [IARC]
CHEMBL117545
DTXSID0021541
METHYL CHLORIDE [MART.]
InChI=1/CH3Cl/c1-2/h1H
BBFYMZCRBPASGM-UHFFFAOYSA-N
LKYXEULZVGJVTG-UHFFFAOYSA-N
DTXSID101316851
UN 1063
Chloromethane 100 microg/mL in Methanol
Methyl chloride, or Refrigerant gas R 40
Merrifield's peptide resin, 200-400 mesh
Chloromethane on Rasta Resin, 50-100 mesh
M2813
NS00019473
C19446
Q422709
Chloromethane 1M, in tert-butyl methyl ether, anhydrous
Methyl chloride, or Refrigerant gas R 40 [UN1063] [Flammable gas]
JandaJel(TM)-Cl, 100-200 mesh, extent of labeling: 0.8-1.2 mmol/g Cl loading, 2 % cross-linked
JandaJel(TM)-Cl, 200-400 mesh, extent of labeling: 0.45-0.70 mmol/g Cl loading, 2 % cross-linked
JandaJel(TM)-Cl, 50-100 mesh, extent of labeling: 0.45-0.70 mmol/g Cl loading, 2 % cross-linked
Merrifield's peptide resin, 100-200 mesh, extent of labeling: 3.5-4.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 1.0-1.5 mmol/g Cl- loading, 2 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 1.5-2.0 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 2.0-2.5 mmol/g Cl- loading, 2 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 3.0-3.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 200-400 mesh, extent of labeling: 3.5-4.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 50-100 mesh, extent of labeling: 2.5-4.0 mmol/g Cl- loading, 1 % cross-linked with divinylbenzene
Merrifield's peptide resin, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g Cl- loading, 1 % cross-linked
Merrifield's peptide resin, 70-90 mesh, extent of labeling: 1.5-2.0 mmol/g Cl- loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 100-200 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 100-200 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 200-400 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 30-40 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 30-40 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 50-100 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
StratoSpheres(TM) PL-CMS resin, 50-100 mesh, extent of labeling: 4.0 mmol/g loading, 1 % cross-linked
Microorganism:

No

IUPAC namechloromethane
SMILESCCl
InchiInChI=1S/CH3Cl/c1-2/h1H3
FormulaCH3Cl
PubChem ID6327
Molweight50.49
LogP0.8
Atoms2
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationchlorides halogenated compounds
CHEBI-ID36014
Supernatural-IDSN0243100

mVOC Specific Details

Boiling Point
DegreeReference
23.7 °C peer reviewed
Volatilization
The Henry's Law constant for methyl chloride is 8.82X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that methyl chloride is expected to volatilize rapidly 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 2.1 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 2.8 days(SRC). Methyl chloride's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl chloride is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4,300 mm Hg at 25 deg C(3).
Literature: (1) Gossett JM; Environ Sci Technol 21: 202-8 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and thermodynamic properties of pure chemicals: data compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY,NY: Hemisphere Pub. Corp 4 Vol (1989)
Literature: #The volatilization half-life for 1 ppm methyl chloride from a stirred beaker 6.5 cm deep is 27.6 min(1) which converts to a half-life at a 1 m depth of 7.1 hr(SRC). According to a mathematical model, the cumulative volatilization loss of methyl chloride during the first year after placement 1 m beneath the ground, assuming no water evaporation, is 66.9% and 22.3% for sandy and clay soil, respectively(2). When the buried methyl chloride is subject to 0.1 cm/day of steady upward water flow (water evaporation) the cumulative loss at the end of a year is 77.0% for sandy soil and 42.7% for clay soil(SRC).
Literature: (1) Dilling WL; Environ Sci Technol (1977) (2) Jury WA et al; Water Resources Res 26: 13-20 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl chloride can be estimated to be 13(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl chloride is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Jan 19, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4300 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.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFomes Sp.n/aNAStotzky and Schenck 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFomes Sp.n/an/ano


1,5-dichloro-2,3-dimethoxybenzene

Compound Details

Synonymous names
1,5-DICHLORO-2,3-DIMETHOXYBENZENE
90283-01-5
Benzene, 1,5-dichloro-2,3-dimethoxy-
1,2-Dimethoxy-3,5-dichloro-benzene
DTXSID20238080
BCWABYVHGXOWHB-UHFFFAOYSA-N
1,5-Dichloro-2,3-dimethoxy-benzene
1,5-Dichloro-2,3-dimethoxybenzene #
Benzene, 3,5-dichloro-1,2-dimethoxy
Microorganism:

No

IUPAC name1,5-dichloro-2,3-dimethoxybenzene
SMILESCOC1=C(C(=CC(=C1)Cl)Cl)OC
InchiInChI=1S/C8H8Cl2O2/c1-11-7-4-5(9)3-6(10)8(7)12-2/h3-4H,1-2H3
FormulaC8H8Cl2O2
PubChem ID56062
Molweight207.05
LogP3.4
Atoms12
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationchlorides benzenoids ethers aromatic compounds halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGeniculosporium Sp.NAWang et al. 2013
EukaryotaAnthracophyllum DiscolorNASchalchli et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGeniculosporium Sp.no
EukaryotaAnthracophyllum Discolorno


2-chloroacetic Acid

Compound Details

Synonymous names
chloroacetic acid
Monochloroacetic acid
79-11-8
2-chloroacetic acid
Chloracetic acid
Chloroethanoic acid
Acetic acid, chloro-
Acide chloracetique
Monochloroethanoic acid
Monochloracetic acid
Monochloorazijnzuur
Monochloressigsaeure
Acidomonocloroacetico
2-chloro-acetic acid
Acide monochloracetique
Chloroacetic acid, solid
Acide chloroacetique
Kyselina chloroctova
Acetocaustin
Chloroacetic
2-chloro-ethanoic acid
Caswell No. 179B
Chloroacetic acid [BSI:ISO]
Acetic acid, 2-chloro-
.alpha.-Chloroacetic acid
NSC 142
Monochloorazijnzuur [Dutch]
NCI-C60231
Acide chloracetique [French]
Kyselina chloroctova [Czech]
monochloro acetic acid
Monochloressigsaeure [German]
Acide chloroacetique [French]
alpha-Chloroacetic acid
Acidomonocloroacetico [Italian]
CCRIS 2117
HSDB 939
Acide monochloracetique [French]
Chloroacetic acid, molten
Monochloroacetic acid [BSI:ISO]
Acide chloracetique [ISO-French]
Chloroacetic acid (80% or less)
chloro-acetic acid
EINECS 201-178-4
Acetocaustin (TN)
EPA Pesticide Chemical Code 279400
UNII-5GD84Y125G
BRN 0605438
CH2ClCOOH
DTXSID4020901
CHEBI:27869
AI3-25035
NSC-142
5GD84Y125G
CHLOROACETIC-ACID
alpha-chloro-acetic acid
DTXCID20901
Monochloracetic acidacide monochloracetique
Chloroacetic acid, liquid
EC 201-178-4
4-02-00-00474 (Beilstein Handbook Reference)
MFCD00002683
CHLOROACETIC ACID CRYSTALLINE
Chloroacetic acid, molten [UN3250] [Poison]
Chloroacetic acid, solid [UN1751] [Poison]
Acide chloracetique (ISO-French)
MONOCHLOROACETIC ACID (MART.)
MONOCHLOROACETIC ACID [MART.]
sJPhLQDIKTp@
MCAA
UN1750
UN1751
UN3250
Chloressigsauer
Chlorethansauere
CHLOROACETIC ACID, ACS
cloroacetic acid
chloro acetic acid
Monochloor azijnzuur
R3W
ClCH2COOH
monochloro-acetic acid
Acidomono chloroacetico
Acide monochloroacetique
Chloroacetic acid, 99%
Chloroacetic acid, solid [UN1751] [Poison]
bmse000367
WLN: QV1G
Chloroacetic acid, molten [UN3250] [Poison]
Chloroacetic acid, >=99%
NCIOpen2_002217
Chloroacetic acid, ACS grade
MLS001065621
BIDD:ER0630
CHEMBL14090
CHLOROACETIC ACID [MI]
NSC142
CHLOROACETIC ACID [ISO]
Chloroacetic acid, solid (dot)
CHLOROACETIC ACID [HSDB]
CHLOROACETIC ACID [INCI]
FOCAUTSVDIKZOP-UHFFFAOYSA-
CHLOROACETIC ACID [VANDF]
BCP20585
NSC42970
STR00326
Tox21_201114
BBL037260
LMFA01090068
MONOCHLOROACETIC ACID [VANDF]
NSC-42970
STL197882
Chloroacetic acid, analytical standard
AKOS000118920
MONOCHLOROACETIC ACID [WHO-DD]
MCULE-9228754880
UN 1751
CAS-79-11-8
NCGC00091473-01
NCGC00091473-02
NCGC00091473-03
NCGC00258666-01
SMR000568484
Chloroacetic acid, for synthesis, 99.0%
Chloroacetic acid, ACS reagent, >=99.0%
Chloroacetic acid, purum, >=97.0% (T)
C2123
NS00003112
Chloroacetic acid, puriss., >=99.0% (T)
EN300-16767
C06755
D07677
Chloroacetic acid, JIS special grade, >=99.0%
Q409013
J-520023
Chloroacetic acid, PESTANAL(R), analytical standard
F2190-0289
InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Chloroacetic acid 1000 microg/mL in Methyl-tert-butyl ether
Microorganism:

Yes

IUPAC name2-chloroacetic acid
SMILESC(C(=O)O)Cl
InchiInChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
FormulaC2H3ClO2
PubChem ID300
Molweight94.5
LogP0.2
Atoms5
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids chlorides carboxylic acids halogenated compounds organic acids
CHEBI-ID27869
Supernatural-IDSN0090952

mVOC Specific Details

Boiling Point
DegreeReference
189.1 °C peer reviewed
Volatilization
A pKa of 2.87(1) indicates chloroacetic acid will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process(SRC). Chloroacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.5X10-2 mm Hg(3).
Soil Adsorption
The Koc of chloroacetic acid is estimated as 2(SRC), using a log Kow of 0.22(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that chloroacetic acid is expected to have very high mobility in soil. The pKa of chloroacetic acid is 2.87(4), 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(5).

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


(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


3-chloro-4-methoxybenzaldehyde

Compound Details

Synonymous names
3-Chloro-4-methoxybenzaldehyde
4903-09-7
3-Chloro-p-anisaldehyde
3-Chloroanisaldehyde
Benzaldehyde, 3-chloro-4-methoxy-
3-Chloro-anisaldehyde
3-Chloro-4-methoxybenzenecarbaldehyde
3-Chloro-4-methoxy-benzaldehyde
MFCD00016601
SCHEMBL335717
DTXSID50197671
CHEBI:200810
EINECS 225-532-2
CL8902
STK198720
3-Chloro-4-methoxybenzaldehyde, 97%
AKOS000295169
AM83075
CS-W004738
MCULE-6598481701
SY004242
C1797
NS00044499
EN300-85152
A23104
A827643
12W-0807
J-512240
Z57313891
Microorganism:

No

IUPAC name3-chloro-4-methoxybenzaldehyde
SMILESCOC1=C(C=C(C=C1)C=O)Cl
InchiInChI=1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
FormulaC8H7ClO2
PubChem ID78619
Molweight170.59
LogP2.2
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic aldehydes ethers aldehydes chlorides benzaldehydes halogenated compounds
CHEBI-ID200810
Supernatural-IDSN0423704

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAnthracophyllum DiscolorNASchalchli et al. 2015
EukaryotaBjerkandera AdustaNASpinnler at al. 1994
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAnthracophyllum Discolorno
EukaryotaBjerkandera Adustano


4-chloro-1H-indole

Compound Details

Synonymous names
4-Chloroindole
25235-85-2
4-Chloro-1H-indole
136669-25-5
1H-Indole, 4-chloro-
1H-Indole, 4-chloro-,conjugate acid (1:1)
NSC 88141
MFCD00005665
4-chloro indole
4-chloro-indole
EINECS 246-747-8
Indole, 4-chloro-
4-Chloroindole, 98%
4-Chloro-1H-indole #
SCHEMBL73057
SVLZRCRXNHITBY-UHFFFAOYSA-
DTXSID30179894
BCP26897
NSC88141
BBL027535
NSC-88141
STK503687
AKOS000265508
AB00468
CS-W001970
FS-1434
MCULE-9991748375
1H-Indole,4-chloro;4-Chloro-1H-indole
AC-19923
SY005775
DB-006777
AM20050288
NS00027838
EN300-98385
A15419
C-4200
A807108
Z1203162552
InChI=1/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
Microorganism:

Yes

IUPAC name4-chloro-1H-indole
SMILESC1=CC2=C(C=CN2)C(=C1)Cl
InchiInChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
FormulaC8H6ClN
PubChem ID91345
Molweight151.59
LogP3.4
Atoms10
Bonds0
H-bond Acceptor0
H-bond Donor1
Chemical Classificationaromatic compounds benzenoids nitrogen compounds chlorides halogenated compounds heterocyclic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAJünger et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno


2-chloro-1-phenylethanol

Compound Details

Synonymous names
2-Chloro-1-phenylethanol
1674-30-2
(+/-)-2-CHLORO-1-PHENYLETHANOL
Styrene chlorohydrin
2-chloro-1-phenylethan-1-ol
1-phenyl-2-chloroethanol
2-chloro-1-phenyl-ethanol
Benzenemethanol, alpha-(chloromethyl)-
Styrene .beta.-chlorohydrin
(Chloromethyl)phenyl carbinol
Benzyl alcohol, .alpha.-(chloromethyl)-
Benzenemethanol, .alpha.-(chloromethyl)-
alpha-(Chloromethyl)benzyl alcohol
.alpha.-(Chloromethyl)benzyl alcohol
MFCD01075658
78M3294M16
(S)-alpha-(Chloromethyl)benzenemethanol
UNII-78M3294M16
Benzenemethanol, a-(chloromethyl)-
EINECS 216-816-7
2-Chloro-l-phenylethanol
2-chloranyl-1-phenyl-ethanol
SCHEMBL219295
(+) 2-chloro-1-phenylethanol
(-) 2-chloro-1-phenylethanol
DTXSID40937321
BAA67430
AKOS005206841
MCULE-7063142470
SB44488
BS-21693
J28.520J
SY101214
2-CHLORO-1-HYDROXY-1-PHENYLETHANE
DB-072185
.ALPHA.-(CHLOROMETHYL)BENZENEMETHANOL
NS00046036
2-CHLORO-1-PHENYLETHANOL, (+/-)-
EN300-1240187
A831162
Q27266675
Microorganism:

Yes

IUPAC name2-chloro-1-phenylethanol
SMILESC1=CC=C(C=C1)C(CCl)O
InchiInChI=1S/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2
FormulaC8H9ClO
PubChem ID92898
Molweight156.61
LogP1.6
Atoms10
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds benzenoids alcohols chlorides aromatic alcohols halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-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


Chlorobenzene

Mass-Spectra

Compound Details

Synonymous names
CHLOROBENZENE
108-90-7
Monochlorobenzene
Phenyl chloride
Benzene chloride
Chlorbenzene
Chlorobenzol
Benzene, chloro-
Monochlorbenzene
Chlorobenzen
Monochlorbenzol
Chlorbenzol
Tetrosin SP
Clorobenzene
Chloorbenzeen
Monoclorobenzene
Monochloorbenzeen
Chlorobenzenu
chloro-benzene
Chlorobenzene, mono-
PhCl
NCI-C54886
chloro benzene
4-chlorobenzene
CP 27
NSC 8433
Abluton T30
IP Carrier T 40
NSC-8433
EINECS 270-127-6
68411-45-0
MCB
DTXSID4020298
CHEBI:28097
Benzene-13C6, chloro- (9CI)
K18102WN1G
MFCD00000530
Chloorbenzeen [Dutch]
Chlorobenzen [Polish]
Chlorobenzenu [Czech]
Caswell No. 183A
Chlorobenzene, analytical standard
Clorobenzene [Italian]
I P Carrier T 40
Monochlorbenzol [German]
Monochloorbenzeen [Dutch]
Monoclorobenzene [Italian]
HSDB 55
CCRIS 1357
C6H5Cl
EINECS 203-628-5
UN1134
RCRA waste no. U037
EPA Pesticide Chemical Code 056504
chlorobezene
chorobenzene
chlor-benzene
chloranylbenzene
p-chlorobenzene
UNII-K18102WN1G
1-chlorobenzene
3-chlorobenzene
AI3-07776
p-chlorobenzene-
mono-chlorobenzene
Chlorobenzol(DOT)
Ph-Cl
Chloorbenzeen(DUTCH)
Chlorobenzen(POLISH)
Clorobenzene(ITALIAN)
Chlorobenzene ACS grade
Chlorobenzene(ITALIAN)
Monochlorbenzol(GERMAN)
Monochloorbenzeen(DUTCH)
WLN: GR
CHLOROBENZENE [MI]
Monoclorobenzene(ITALIAN)
bmse001030
EC 203-628-5
SCHEMBL2044
CHLOROBENZENE [HSDB]
BIDD:ER0289
CHEMBL16200
DTXCID40298
Chlorobenzene, LR, >=99%
CHLOROBENZENE [USP-RS]
Chlorobenzene (ACD/Name 4.0)
Chlorobenzene, p.a., 99.5%
Chlorobenzene, AR, >=99.5%
NSC8433
Chlorobenzene, anhydrous, 99.8%
AMY40791
Chlorobenzene, for HPLC, 99.9%
Tox21_201223
STL282731
Chlorobenzene, ReagentPlus(R), 99%
AKOS000120122
MCULE-2469021740
UN 1134
Chlorobenzene 10 microg/mL in Isooctane
Chlorobenzene 100 microg/mL in Methanol
Chlorobenzene, ACS reagent, >=99.5%
NCGC00091678-01
NCGC00091678-02
NCGC00258775-01
CAS-108-90-7
PS-11980
Chlorobenzene, SAJ first grade, >=99.0%
C1948
NS00010206
S0645
Chlorobenzene [UN1134] [Flammable liquid]
Chlorobenzene, SAJ special grade, >=99.5%
EN300-18065
C06990
Chlorobenzene, anhydrous, ZerO2(TM), 99.8%
Chlorobenzene, UV HPLC spectroscopic, 99.5%
A801940
Q407768
J-002203
J-520025
F0001-0183
InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5
Chlorobenzene, puriss. p.a., ACS reagent, >=99.5% (GC)
Chlorobenzene, Pharmaceutical Secondary Standard; Certified Reference Material
Chlorobenzene, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
Microorganism:

Yes

IUPAC namechlorobenzene
SMILESC1=CC=C(C=C1)Cl
InchiInChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
FormulaC6H5Cl
PubChem ID7964
Molweight112.55
LogP2.9
Atoms7
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids chlorides halogenated compounds aromatic compounds
CHEBI-ID28097
Supernatural-IDSN0236590

mVOC Specific Details

Boiling Point
DegreeReference
131.6 °C peer reviewed
Volatilization
The measured Henry's Law constant for chlorobenzene is 3.11X10-3 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that chlorobenzene is expected to volatilize rapidly 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 3.4 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 4.3 days(SRC). Chlorobenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Chlorobenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 12 mm Hg(3). Chlorobenzene applied to soil at a uniform concentration of 1 kg/ha at depths of 1 cm and 10 cm underwent 86.5 and 23.4% loss, respectively, in a day; volatilization half-lives of 0.3 and 12.6 days, respectively, were estimated from this data(4). Volatilization half-lives of 13, 21, and 4.6 days were estimated for chlorobenzene using data obtained from an experimental marine mesocosm under simulated winter, spring, and summer conditions, respectively(5). Chlorobenzene was removed within 8 days in sterile pond water incubated in bottles open to the atmosphere(6). Volatilization rates of chlorobenzene from the wastewater-dependent constructed Tres Rios Demonstration Wetlands near Phoenix, AZ ranged from 5.11X10-6 to 8.48X10-6 sec-1, corresponding to a half-life of approximately 9 hours(7). In a closed aerated laboratory system simulating arable soil exposed to 14-C radio-labeled chlorobenzene, analysis of trapped 14-CO2 and 14-C chlorobenzene gas indicated that volatilization was the main loss mechanism with mineralization having minor importance(8).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 27-30 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., New York, NY: Hemisphere Pub Corp, Vol 3 (1987) (4) Jury WA et al; J Environ Qual 13: 572-9 (1984) (5) Wakeham SG et al; Environ Sci Technol 17: 611-7 (1983) (6) Bouwer EJ; J Environ Eng 115: 741-55 (1989) (7) Keefe SH et al; Environ Sci Technol 38: 2209-26 (2004) (8) Brahushi F et al; Fresenius Environmental Bulletin 11(9a): 599-604 (2002)
Soil Adsorption
Koc values of 313.1 and 146.5 were measured on Captina silt loam (1.49% organic carbon) and McLaurin sandy loam, (0.66% organic carbon), respectively(1). Equilibrium sorption constant (Ks) values of 0.295 and 0.09 were determined in Eustis fine sand (13 g/kg clay, 32 g/kg silt, 955 g/kg sand, 3.9 g/kg organic carbon) and Tampa (6 g/kg clay, 23 g/kg silt, 971 g/kg sand, and 1.3 g/kg organic carbon) soils, respectively(2); corresponding Koc values are 76 and 69(SRC). Equilibrium sorption coefficients of 0.014 and 10.20 were measured on Borden (98% sand, 1% silt, 1% clay, 0.29% organic carbon) and Mt. Lemmon (60.3% sand, 24.0% silt, 15.7% clay, 12.6% organic carbon) soils, respectively(3); corresponding Koc values are 4.8 and 81(SRC). According to a classification scheme(4), these Koc values suggest that chlorobenzene is expected to have moderate to very high mobility in soil(SRC). The sorption isotherm for chlorobenzene onto muck soil (49.0% organic carbon) was linear(5). A Kd value of 166.34 was measured for chlorobenzene using dewatered activated sludge (18% solids) that had been dried and sieved; 3.28% of the chlorobenzene was desorbed during the desorption phase of the experiment(6). Partition coefficients of 0.35, 0.33, and 0.38 were measured for chlorobenzene on primary sludge, mixed liquor solids, and digested sludge, respectively(7). Sorption coefficients of 0.48 and 0.29 were measured on primary sludge and anaerobically digested sludge, respectively(8). Partition coefficients of 48 and 29 were measured in high organic carbon (14.5%) and low organic carbon (3.6%) Sherman Island sediments, respectively(9).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-8 (1992) (2) Brusseau ML; Environ Toxicol Chem 12: 1835-46 (1993) (3) Hu Q et al; Environ Toxicol Chem 14: 1133-40 (1995) (4) Swann RL et al; Res Rev 85: 23 (1983) (5) Sheng G et al; Environ Sci Technol 30: 1553-7 (1996) (6) Selvakumar A, Hsieh HN; Int J Environ Stud 30: 313-9 (1987) (7) Dobbs RA et al; Int Conf Innovative Biol Treat Toxic Wastewaters; Scholze, RJ Jr, eds; pp 585-601 (1987) (8) Dobbs RA et al; Environ Sci Technol 23: 1092-7 (1989) (9) Knezovich JP, Harrison FL; Ecotoxicol Environ Safety 15: 226-41 (1988)
Vapor Pressure
PressureReference
12.0 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
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCollimonas FungivoransHeadspace trapping/GC-MSno
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno


(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-chloro-2,2-difluoroacetate

Compound Details

Synonymous names
AYASINNVPARBCO-UHFFFAOYSA-N
(.+/-.)-Lavandulol, chlorodifluoroacetate
Microorganism:

Yes

IUPAC name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-chloro-2,2-difluoroacetate
SMILESCC(=CCC(COC(=O)C(F)(F)Cl)C(=C)C)C
InchiInChI=1S/C12H17ClF2O2/c1-8(2)5-6-10(9(3)4)7-17-11(16)12(13,14)15/h5,10H,3,6-7H2,1-2,4H3
FormulaC12H17ClF2O2
PubChem ID91694683
Molweight266.71
LogP5
Atoms17
Bonds7
H-bond Acceptor4
H-bond Donor0
Chemical Classificationterpenes chlorides halogenated compounds esters

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2-chloro-2-methylpropanal

Compound Details

Synonymous names
Propanal, 2-chloro-2-methyl-
2-CHLORO-2-METHYLPROPANAL
917-93-1
2-Chloroisobutyraldehyde
2-Chloro-2-methylpropionaldehyde
2-chloro-2-methyl-propionaldehyde
EINECS 213-036-9
2-chloro-2-methyl propanal
SCHEMBL2332935
DTXSID2061276
AKOS015904589
NS00039410
Microorganism:

Yes

IUPAC name2-chloro-2-methylpropanal
SMILESCC(C)(C=O)Cl
InchiInChI=1S/C4H7ClO/c1-4(2,5)3-6/h3H,1-2H3
FormulaC4H7ClO
PubChem ID13513
Molweight106.55
LogP0.9
Atoms6
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes chlorides halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2-(bromomethyl)-1,4-difluorobenzene

Compound Details

Synonymous names
2,5-Difluorobenzyl bromide
85117-99-3
2-(Bromomethyl)-1,4-difluorobenzene
2,5-difluorobenzylbromide
alpha-Bromo-2,5-difluorotoluene
Benzene, 2-(bromomethyl)-1,4-difluoro-
MFCD00009897
EINECS 285-651-0
2,5-difluoro-benzylbromide
a-bromo-2,5-difluorotoluene
SCHEMBL119218
ONWGSWNHQZYCFK-UHFFFAOYSA-
DTXSID50234237
2-bromomethyl-1,4-difluorobenzene
2,5-Difluorobenzyl bromide, 98%
1-bromomethyl-2,5-difluoro-benzene
2-bromomethyl-1,4-difluoro-benzene
AC-337
AKOS005259229
AM62159
JS-4100
MCULE-8585615203
2-(Bromomethyl)-1,4-difluorobenzene #
DB-024268
D2597
NS00065098
EN300-102561
W-104093
F2190-0298
Alpha-Bromo-2,5-difluorotoluene;2-(Bromomethyl)-1,4-difluorobenzene
InChI=1/C7H5BrF2/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
Microorganism:

Yes

IUPAC name2-(bromomethyl)-1,4-difluorobenzene
SMILESC1=CC(=C(C=C1F)CBr)F
InchiInChI=1S/C7H5BrF2/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
FormulaC7H5BrF2
PubChem ID522830
Molweight207.01
LogP2.7
Atoms10
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationbenzenoids chlorides halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Decyl 2,2-dichloroacetate

Compound Details

Synonymous names
Decyl dichloroacetate
Dichloroacetic acid, decyl ester
83005-00-9
Decyl dichloroacetate #
DTXSID20335068
ZMLAQDPXQKQOGC-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC namedecyl 2,2-dichloroacetate
SMILESCCCCCCCCCCOC(=O)C(Cl)Cl
InchiInChI=1S/C12H22Cl2O2/c1-2-3-4-5-6-7-8-9-10-16-12(15)11(13)14/h11H,2-10H2,1H3
FormulaC12H22Cl2O2
PubChem ID522796
Molweight269.2
LogP5.8
Atoms16
Bonds11
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters chlorides halogenated compounds
Supernatural-IDSN0474365

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Tridecan-3-yl 2-chloroacetate

Compound Details

Synonymous names
Chloroacetic acid, 3-tridecyl ester
1-Ethylundecyl chloroacetate #
ZFZKLHGDHKHENK-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC nametridecan-3-yl 2-chloroacetate
SMILESCCCCCCCCCCC(CC)OC(=O)CCl
InchiInChI=1S/C15H29ClO2/c1-3-5-6-7-8-9-10-11-12-14(4-2)18-15(17)13-16/h14H,3-13H2,1-2H3
FormulaC15H29ClO2
PubChem ID536408
Molweight276.84
LogP6.7
Atoms18
Bonds13
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters chlorides halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Undecyl 2,2-dichloroacetate

Compound Details

Synonymous names
Acetic acid, dichloro-, undecyl ester
90146-85-3
Undecyl dichloroacetate #
DTXSID30338585
CLUHASIISUFUNQ-UHFFFAOYSA-N
Dichloroacetic acid, undecyl ester
Microorganism:

Yes

IUPAC nameundecyl 2,2-dichloroacetate
SMILESCCCCCCCCCCCOC(=O)C(Cl)Cl
InchiInChI=1S/C13H24Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-17-13(16)12(14)15/h12H,2-11H2,1H3
FormulaC13H24Cl2O2
PubChem ID550000
Molweight283.2
LogP6.4
Atoms17
Bonds12
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters chlorides halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


N-carbamoyl-2-chloroacetamide

Compound Details

Synonymous names
(2-chloro-acetyl)-urea
4791-21-3
Chloroacetylurea
N-carbamoyl-2-chloroacetamide
N-(Chloroacetyl)urea
(2-chloroacetyl)urea
Urea, (chloroacetyl)-
Acetamide, N-(aminocarbonyl)-2-chloro-
MFCD01676735
chloroacetyl-ure
Urea, chloroacetyl-
NSC 32857
BRN 1758638
chloracetylurea
chloroacetyl urea
chloroacetyl-urea
Chloracetylharnstoff
NSC32857
(2-Chloroacetyl)-urea
WLN: ZVMV1G
Urea, (2-chloroacetyl)-
Acetamide, N-(aminocarbonyl)-2-chloro- (9CI)
SCHEMBL19534
DTXSID10197339
NSC-32857
AKOS002255440
MCULE-6047100495
BS-28610
EN300-02061
G29164
J-500706
Z56851244
F2179-0006
Microorganism:

Yes

IUPAC nameN-carbamoyl-2-chloroacetamide
SMILESC(C(=O)NC(=O)N)Cl
InchiInChI=1S/C3H5ClN2O2/c4-1-2(7)6-3(5)8/h1H2,(H3,5,6,7,8)
FormulaC3H5ClN2O2
PubChem ID78516
Molweight136.54
LogP-0.1
Atoms8
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationcarbamides amides nitrogen compounds chlorides halogenated compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


4-bromo-2-chloroaniline

Compound Details

Synonymous names
4-Bromo-2-chloroaniline
38762-41-3
2-Chloro-4-bromoaniline
Benzenamine, 4-bromo-2-chloro-
4-Bromo-2-chloro-phenylamine
4-bromo-2-chlorophenylamine
MFCD00007660
4-bromo-2-chloro-aniline
4-Bromo-2-chlorobenzenamine
2-chloro4-bromoaniline
4-Brom-2-chlor-anilin
4-bromo-2-chlorophenylarnine
Aniline, 4-bromo-2-chloro-
SCHEMBL160438
4-Bromo-2-chloroaniline, 98%
DTXSID401027990
STR08116
BBL035749
STL087632
AKOS000114241
AC-4438
CS-W020030
MCULE-5433730477
PS-3215
SB78172
A6540
AM20061090
B1993
NS00060424
EN300-20801
W-109024
F0001-1100
Z104482600
InChI=1/C6H5BrClN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H
Microorganism:

Yes

IUPAC name4-bromo-2-chloroaniline
SMILESC1=CC(=C(C=C1Br)Cl)N
InchiInChI=1S/C6H5BrClN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
FormulaC6H5BrClN
PubChem ID610169
Molweight206.47
LogP3
Atoms9
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationamines bromides benzenoids halogenated compounds aromatic compounds chlorides nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


3,5-dichloro-4-methoxybenzaldehyde

Compound Details

Synonymous names
3,5-dichloro-4-methoxybenzaldehyde
41727-58-6
3,5-Dichloro-anisaldehyde
MFCD04070684
Benzaldehyde, 3,5-dichloro-4-methoxy-
SCHEMBL2391793
CHEBI:214425
LEEKELDJRCUBEM-UHFFFAOYSA-N
STK188427
AKOS000290660
MCULE-5459456675
AS-49512
SY029667
CS-0061916
I11115
Microorganism:

No

IUPAC name3,5-dichloro-4-methoxybenzaldehyde
SMILESCOC1=C(C=C(C=C1Cl)C=O)Cl
InchiInChI=1S/C8H6Cl2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
FormulaC8H6Cl2O2
PubChem ID883207
Molweight205.03
LogP2.9
Atoms12
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic aldehydes ethers aldehydes benzenoids halogenated compounds aromatic compounds benzaldehydes chlorides
CHEBI-ID214425
Supernatural-IDSN0203027

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAnthracophyllum DiscolorNASchalchli et al. 2015
EukaryotaBjerkandera AdustaNASpinnler at al. 1994
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAnthracophyllum Discolorno
EukaryotaBjerkandera Adustano


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


N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-cyclohexylbutanamide

Compound Details

Synonymous names
2-[4-Cyclohexylbutanoylamino]-3-chloro-1,4-naphthoquinone
RCTHUTXFELSAKE-UHFFFAOYSA-N
2-(4-cyclohexyl-butanoylamino)-3-chloro-1,4-naphthoquinone
N-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-cyclohexylbutanamide #
Microorganism:

No

IUPAC nameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-cyclohexylbutanamide
SMILESC1CCC(CC1)CCCC(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InchiInChI=1S/C20H22ClNO3/c21-17-18(20(25)15-11-5-4-10-14(15)19(17)24)22-16(23)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13H,1-3,6-9,12H2,(H,22,23)
FormulaC20H22ClNO3
PubChem ID610192
Molweight359.8
LogP5.2
Atoms25
Bonds5
H-bond Acceptor3
H-bond Donor1
Chemical Classificationaromatic compounds amides quinones halogenated compounds chlorides ketones nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaVerticillium Longisporumcollection TU GrazRybakova et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno