Bovine Metabolome Database: Showing metabocard for beta-Hexachlorocyclohexane(HCH) (BMDB0063605)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-10-03 16:32:49 UTC

Update Date

2020-06-04 18:57:01 UTC

BMDB ID

BMDB0063605

Secondary Accession Numbers

BMDB63605

Metabolite Identification

Common Name

beta-Hexachlorocyclohexane(HCH)

Description

beta-Hexachlorocyclohexane, also known as beta-BHC or beta-lindane, 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. beta-Hexachlorocyclohexane is possibly neutral. beta-Hexachlorocyclohexane exists in all living organisms, ranging from bacteria to humans. beta-Hexachlorocyclohexane is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-Hexachlorocyclohexane	ChEBI
beta-1,2,3,4,5,6-Hexachlorocyclohexane	ChEBI
beta-Benzene hexachloride	ChEBI
beta-BHC	ChEBI
beta-HCH	ChEBI
beta-Lindane	ChEBI
trans-1,2,3,4,5,6-Hexachlorocyclohexane	ChEBI
(1a,2b,3a,4b,5a,6b)-1,2,3,4,5,6-Hexachlorocyclohexane	Generator
(1Α,2β,3α,4β,5α,6β)-1,2,3,4,5,6-hexachlorocyclohexane	Generator
b-1,2,3,4,5,6-Hexachlorocyclohexane	Generator
Β-1,2,3,4,5,6-hexachlorocyclohexane	Generator
b-Benzene hexachloride	Generator
Β-benzene hexachloride	Generator
b-BHC	Generator
Β-BHC	Generator
b-HCH	Generator
Β-HCH	Generator
b-Lindane	Generator
Β-lindane	Generator
b-Hexachlorocyclohexane	Generator
Β-hexachlorocyclohexane	Generator
beta-Hexachlorocyclohexane	KEGG

Chemical Formula

C₆H₆Cl₆

Average Molecular Weight

290.83

Monoisotopic Molecular Weight

287.860066434

IUPAC Name

(1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane

Traditional Name

lindex

CAS Registry Number

319-85-7

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 Key

JLYXXMFPNIAWKQ-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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Cyclohexyl halides

Direct Parent

Cyclohexyl halides

Alternative Parents

Substituents

Cyclohexyl halide
Hydrocarbon derivative
Organochloride
Alkyl chloride
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

hexachlorocyclohexane (CHEBI:28428 )

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.94	ALOGPS
logP	4.35	ChemAxon
logS	-4.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	54.08 m³·mol⁻¹	ChemAxon
Polarizability	23.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00lr-5950000000-bf51969786af0cb11256	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-Q (Non-derivatized)	splash10-07cr-4920000000-cceb62b1188d00a943e6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00lr-5950000000-bf51969786af0cb11256	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-Q (Non-derivatized)	splash10-07cr-4920000000-cceb62b1188d00a943e6	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-5890000000-755b89193e302e983a48	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-a80ad4b803c6cfbad7f9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0190000000-94757a7ebf0ca8417382	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-4590000000-a1b5e62bd325a4408726	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-094eac0e1195e28c6f04	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-b09c755105529e48aaa9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-0090000000-ee4766742eba17f9525e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-93872df9a57f35cad313	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-93872df9a57f35cad313	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2090000000-ed4e600a7049c9ec17ef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-dd9d13ed654b099f3e28	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-a62c38d355f5e13a1765	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-dd9d13ed654b099f3e28	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected and Quantified	0.0677 +/- 0.110 uM	Not Specified	Not Specified	Normal	PMID: 17180431	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0059785

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10468512

KEGG Compound ID

C06988

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Beta-Hexachlorocyclohexane

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

28428

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

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

Structure for BMDB0063605 (beta-Hexachlorocyclohexane(HCH))