Showing metabocard for beta-Hexachlorocyclohexane(HCH) (BMDB0063605)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:32:49 UTC
Update Date2020-06-04 18:57:01 UTC
MCDB ID BMDB0063605
Secondary Accession Numbers
  • BMDB63605
Metabolite Identification
Common Namebeta-Hexachlorocyclohexane(HCH)
Descriptionbeta-Hexachlorocyclohexane is a by-product of the production of the insecticide lindane. It belongs to the family of Cycloalkanes. These are alkanes containing one or more saturated rings of carbon atoms. They consist of only carbon and hydrogen atoms and are saturated.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-HexachlorocyclohexaneChEBI
beta-1,2,3,4,5,6-HexachlorocyclohexaneChEBI
beta-Benzene hexachlorideChEBI
beta-BHCChEBI
beta-HCHChEBI
beta-LindaneChEBI
trans-1,2,3,4,5,6-HexachlorocyclohexaneChEBI
(1a,2b,3a,4b,5a,6b)-1,2,3,4,5,6-HexachlorocyclohexaneGenerator
(1Α,2β,3α,4β,5α,6β)-1,2,3,4,5,6-hexachlorocyclohexaneGenerator
b-1,2,3,4,5,6-HexachlorocyclohexaneGenerator
Β-1,2,3,4,5,6-hexachlorocyclohexaneGenerator
b-Benzene hexachlorideGenerator
Β-benzene hexachlorideGenerator
b-BHCGenerator
Β-BHCGenerator
b-HCHGenerator
Β-HCHGenerator
b-LindaneGenerator
Β-lindaneGenerator
b-HexachlorocyclohexaneGenerator
Β-hexachlorocyclohexaneGenerator
beta-HexachlorocyclohexaneKEGG
Chemical FormulaC6H6Cl6
Average Molecular Weight290.83
Monoisotopic Molecular Weight287.860066434
IUPAC Name(1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane
Traditional Namelindex
CAS Registry Number319-85-7
SMILES
[H][C@]1(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]1([H])Cl
InChI Identifier
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-
InChI KeyJLYXXMFPNIAWKQ-CDRYSYESSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassCyclohexyl halides
Direct ParentCyclohexyl halides
Alternative Parents
Substituents
  • Cyclohexyl halide
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl chloride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.94ALOGPS
logP4.35ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.08 m³·mol⁻¹ChemAxon
Polarizability23.6 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lr-5950000000-bf51969786af0cb112562017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-07cr-4920000000-cceb62b1188d00a943e62017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lr-5950000000-bf51969786af0cb112562018-05-18View Spectrum
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-07cr-4920000000-cceb62b1188d00a943e62018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-5890000000-755b89193e302e983a482017-09-20View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-a80ad4b803c6cfbad7f92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-94757a7ebf0ca84173822016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-4590000000-a1b5e62bd325a44087262016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-094eac0e1195e28c6f042016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-b09c755105529e48aaa92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-0090000000-ee4766742eba17f9525e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-93872df9a57f35cad3132021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-93872df9a57f35cad3132021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2090000000-ed4e600a7049c9ec17ef2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-dd9d13ed654b099f3e282021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-a62c38d355f5e13a17652021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-dd9d13ed654b099f3e282021-09-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.1 +/- 0.1 uM details
HMDB IDHMDB0059785
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10468512
KEGG Compound IDC06988
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBeta-Hexachlorocyclohexane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28428
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sharma HR, Kaushik A, Kaushik CP: Pesticide residues in bovine milk from a predominantly agricultural state of Haryana, India. Environ Monit Assess. 2007 Jun;129(1-3):349-57. doi: 10.1007/s10661-006-9368-5. Epub 2006 Dec 16. [PubMed:17180431 ]