ContaminantDB: Hexachloroethane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:31:36 UTC

Update Date

2016-11-09 01:09:15 UTC

Accession Number

CHEM003988

Identification

Common Name

Hexachloroethane

Class

Small Molecule

Description

A member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2B
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,1,1,2,2,2-Hexachloroethane	ChEBI
C2CL6	ChEBI
Carbon hexachloride	ChEBI
Hexachloraethan	ChEBI
Hexachlorethan	ChEBI
Perchloroethane	ChEBI
R-110	ChEBI
Ethylene hexachloride	MeSH
Avlothane	MeSH

Chemical Formula

C₂Cl₆

Average Molecular Mass

236.739 g/mol

Monoisotopic Mass

233.813 g/mol

CAS Registry Number

67-72-1

IUPAC Name

hexachloroethane

Traditional Name

hexachloroethane

SMILES

ClC(Cl)(Cl)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8

InChI Key

VHHHONWQHHHLTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chlorocarbon (CHEBI:39227 )
chloroethanes (CHEBI:39227 )
a small molecule (HEXACHLOROETHANE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	3.93	ALOGPS
logP	3.32	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.88 m³·mol⁻¹	ChemAxon
Polarizability	16.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0960000000-b3697deff5beaea7addc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-b3df7bfd567eaac059f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-b3df7bfd567eaac059f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-b3df7bfd567eaac059f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-f78f487182a84a3c0b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-f78f487182a84a3c0b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-f78f487182a84a3c0b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-29dfe317b34f6e465088	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-29dfe317b34f6e465088	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-0790000000-dfa5ace2d8a1564d7b07	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

HEXACHLOROETHANE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Hexachloroethane

Chemspider ID

Not Available

ChEBI ID

39227

PubChem Compound ID

6214

Kegg Compound ID

C19248

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12169420

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12695780

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21852846

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23942782

Hexachloroethane (CHEM003988)

Structure for CHEM003988: Hexachloroethane