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Record Information
Version1.0
Creation Date2016-05-19 01:31:36 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003988
Identification
Common NameHexachloroethane
ClassSmall Molecule
DescriptionA 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 TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1,1,1,2,2,2-HexachloroethaneChEBI
C2CL6ChEBI
Carbon hexachlorideChEBI
HexachloraethanChEBI
HexachlorethanChEBI
PerchloroethaneChEBI
R-110ChEBI
Ethylene hexachlorideMeSH
AvlothaneMeSH
Chemical FormulaC2Cl6
Average Molecular Mass236.739 g/mol
Monoisotopic Mass233.813 g/mol
CAS Registry Number67-72-1
IUPAC Namehexachloroethane
Traditional Namehexachloroethane
SMILESClC(Cl)(Cl)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
InChI KeyVHHHONWQHHHLTI-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.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.93ALOGPS
logP3.32ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.88 m³·mol⁻¹ChemAxon
Polarizability16.23 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-b3df7bfd567eaac059f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-b3df7bfd567eaac059f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-b3df7bfd567eaac059f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-f78f487182a84a3c0b2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-f78f487182a84a3c0b2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0090000000-f78f487182a84a3c0b2bView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDHEXACHLOROETHANE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexachloroethane
Chemspider IDNot Available
ChEBI ID39227
PubChem Compound ID6214
Kegg Compound IDC19248
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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