Pentachloroethane (CHEM004029)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:32:52 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004029
Identification
Common NamePentachloroethane
ClassSmall Molecule
DescriptionA member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162degreeC) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,1,2,2-Pentachloro-ethaneChEBI
CCL3CHCL2ChEBI
CHCL2CCL3ChEBI
CL3CCHCL2ChEBI
EINECS 200-925-1ChEBI
Ethane pentachlorideChEBI
PentalinChEBI
PentachloroethaneMeSH
Chemical FormulaC2HCl5
Average Molecular Mass202.280 g/mol
Monoisotopic Mass199.852 g/mol
CAS Registry Number76-01-7
IUPAC Name1,1,1,2,2-pentachloroethane
Traditional Namepentachloroethane
SMILESClC(Cl)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H
InChI KeyBNIXVQGCZULYKV-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 Solubility0.21 g/LALOGPS
logP3.21ALOGPS
logP3.08ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.32 m³·mol⁻¹ChemAxon
Polarizability14.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-4910000000-f57ff4f542e164acea2dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-4e41035492e55719ac53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-efcbc8a88bfbde50cc1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-0590000000-675899a50f32833c6ba8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-7c7354407dde5184bf0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-7c7354407dde5184bf0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-7c7354407dde5184bf0cSpectrum
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 IDHMDB0256247
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDPENTACHLOROETHANE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPentachloroethane
Chemspider ID6179
ChEBI ID76287
PubChem Compound IDNot Available
Kegg Compound IDC19496
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10476437
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12778204
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2576814
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2916082
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3473034
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=5171121
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8637849