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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:31 UTC
Update Date2019-07-23 06:11:16 UTC
HMDB IDHMDB0032566
Secondary Accession Numbers
  • HMDB32566
Metabolite Identification
Common NameHexachlorobenzene
DescriptionHexachlorobenzene is an Agricultural fungicid
Structure
Data?1563862276
Synonyms
ValueSource
1,2,3,4,5,6-HexachlorobenzeneChEBI
HCBChEBI
HexachlorbenzolChEBI
PerchlorobenzeneChEBI
Phenyl perchlorylChEBI
1,2,3,4,5,6-hexachloro-BenzeneHMDB
AmatinHMDB
AnticarieHMDB
Bunt-cureHMDB
Bunt-NO-moreHMDB
Ceku c.bHMDB
Ceku c.b.HMDB
CO-OP HexaHMDB
EsaclorobenzeneHMDB
GranoxHMDB
Granox NMHMDB
Hexa c.bHMDB
Hexa c.b.HMDB
Hexa CBHMDB
hexachloro-BenzeneHMDB
HexcachlorbenzenHMDB
Julen'S carbon chlorideHMDB
Julian'S carbon chlorideHMDB
Julin'S carbon chlorideHMDB
Julin'S chlorideHMDB
no BuntHMDB
no Bunt 40HMDB
no Bunt 80HMDB
no Bunt liquidHMDB
Pentachlorophenyl chlorideHMDB
S AnocideHMDB
SaatbeizfungizidHMDB
SanocidHMDB
SanocideHMDB
Smut-goHMDB
SnieciotoxHMDB
Voronit cHMDB
Chemical FormulaC6Cl6
Average Molecular Weight284.782
Monoisotopic Molecular Weight281.813116242
IUPAC Namehexachlorobenzene
Traditional Namehexachlorobenzene
CAS Registry Number118-74-1
SMILES
ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChI KeyCKAPSXZOOQJIBF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Indirect biological role:

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point226 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.2e-06 mg/mL at 25 °CNot Available
LogP5.73Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0002 g/LALOGPS
logP5.7ALOGPS
logP5.6ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.89 m³·mol⁻¹ChemAxon
Polarizability21.75 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-05au-3890000000-f69d8d041047bbbd8cf6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-0390000000-97dc8f4d1e5fb325407eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0019-1390000000-e4057ffa68f36abf1e5cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-0290000000-be7d6414f99da634dbccJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-05au-3890000000-f69d8d041047bbbd8cf6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0537-1980000000-4d496eb3ebb555f0d5d2JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-0090000000-dd5c6fd778459bb7b727JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-ac24e2bc100359502cbcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-ac24e2bc100359502cbcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-ac24e2bc100359502cbcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-e8ac20108d55e4950623JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-e8ac20108d55e4950623JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0090000000-e8ac20108d55e4950623JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-001r-1490000000-0dacd4ae21bcd544d5a2JSpectraViewer | MoNA
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00025(0.00021-0.00032) uMAdult (>18 years old)BothNormal
    • Report on Human B...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010498
KNApSAcK IDNot Available
Chemspider ID8067
KEGG Compound IDC11042
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexachlorobenzene
METLIN IDNot Available
PubChem Compound8370
PDB IDNot Available
ChEBI ID5692
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hao L, Xue J: Multiresidue analysis of 18 organochlorine pesticides in traditional chinese medicine. J Chromatogr Sci. 2006 Sep;44(8):518-22. [PubMed:16959129 ]
  2. Graifemberghi S, Gavazzoni R, Pozzo G, Callea F, Pizzoli G: [Chloroquine-induced lesions in the liver of healthy rats and rats with porphyria induced by hexachlorobenzene]. G Ital Dermatol Venereol. 1982 May-Jun;117(3):149-54. [PubMed:7187393 ]
  3. Xue J, Hao L, Peng F: Residues of 18 organochlorine pesticides in 30 traditional Chinese medicines. Chemosphere. 2008 Apr;71(6):1051-5. Epub 2007 Dec 26. [PubMed:18160094 ]
  4. Chernev K, Ivanov E, Adzharov D: [Induction of mixed microsomal oxidase in experimental hexachlorobenzene porphyria in rabbits]. Eksp Med Morfol. 1981;20(1):8-11. [PubMed:6112130 ]
  5. Polese L, Ribeiro ML: Methods for determination of hexachlorobenzene and pentachlorophenol in soil samples. Talanta. 1998 Aug;46(5):915-20. [PubMed:18967213 ]
  6. Michielsen C, Boeren S, Rietjens I, van Mil F, Vos J, Bloksma N: The mercapturic acid biotransformation pathway of hexachlorobenzene is not involved in the induction of splenomegaly, or skin and lung lesions in the Brown Norway rat. Arch Toxicol. 2000 Dec;74(10):609-17. [PubMed:11201668 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .