Record Information
Version1.0
Creation date2010-04-08 22:09:09 UTC
Update date2015-07-20 22:32:49 UTC
Primary IDFDB010498
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexachlorobenzene
DescriptionAgricultural fungicide
CAS Number118-74-1
Structure
Thumb
Synonyms
SynonymSource
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
Benzene, 1,2,3,4,5,6-hexachloro-biospider
Benzene, hexachloro-biospider
Bunt-no-morebiospider
Co-op hexabiospider
Hexachlorbenzol(german)biospider
Hexachlorobenzenebiospider
Hexachlorobenzene [bsi:iso]biospider
Hexachlorobenzene [UN2729] [Poison]biospider
Julen's carbon chloridebiospider
Julian's carbon chloridebiospider
Julin's carbon chloridebiospider
Julin's chloridebiospider
No Bunt 40biospider
No Bunt 80biospider
S anocidebiospider
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
Chemical FormulaC6Cl6
IUPAC namehexachlorobenzene
InChI IdentifierInChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChI KeyCKAPSXZOOQJIBF-UHFFFAOYSA-N
Isomeric SMILESClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
Average Molecular Weight284.782
Monoisotopic Molecular Weight281.813116242
Classification
Description belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 25.31%; Cl 74.69%DFC
Melting PointMp 226°DFC
Boiling PointNot Available
Experimental Water Solubility6.2e-06 mg/mL at 25 oCFARMER,WJ et al. (1976)
Experimental logP5.73DEBRUIJN,J ET AL. (1989)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-05au-3890000000-f69d8d041047bbbd8cf6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-0390000000-97dc8f4d1e5fb325407eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0019-1390000000-e4057ffa68f36abf1e5cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-0290000000-be7d6414f99da634dbccView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-05au-3890000000-f69d8d041047bbbd8cf6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0537-1980000000-4d496eb3ebb555f0d5d2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-0090000000-dd5c6fd778459bb7b727View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-ac24e2bc100359502cbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-ac24e2bc100359502cbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-ac24e2bc100359502cbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-e8ac20108d55e4950623View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-e8ac20108d55e4950623View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0090000000-e8ac20108d55e4950623View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001r-1490000000-0dacd4ae21bcd544d5a2View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID8067
ChEMBL IDCHEMBL228514
KEGG Compound IDC11042
Pubchem Compound ID8370
Pubchem Substance IDNot Available
ChEBI ID5692
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32566
CRC / DFC (Dictionary of Food Compounds) IDFBQ06-P:FBQ06-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference