Trichloroethylene

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Trichloroethylene
Accession Number
DB13323
Type
Small Molecule
Groups
Approved
Description

The chemical compound trichloroethylene is a halocarbon commonly used as an industrial solvent. It is a clear non-flammable liquid with a sweet smell. It should not be confused with the similar 1,1,1-trichloroethane, which is commonly known as chlorothene. The IUPAC name is trichloroethene. Industrial abbreviations include TCE, trichlor, Trike, Tricky and tri. It has been sold under a variety of trade names. Under the trade names Trimar and Trilene, trichloroethylene was used as a volatile anesthetic and as an inhaled obstetrical analgesic in millions of patients. Groundwater and drinking water contamination from industrial discharge is a major concern for human health and has precipitated numerous incidents and lawsuits.

Structure
Thumb
Synonyms
  • 1,1-dichloro-2-chloroethylene
  • acetylene trichloride
  • ethinyl trichloride
  • ethylene trichloride
  • Narcogen
  • TCE
  • trichlor
  • Trichloräthen
  • Trichloräthylen
  • trichloréthylène
  • Trichloroethene
  • trichloroéthylène
  • trichloroethylenum
  • triciene
International/Other Brands
Chlorylen
Categories
UNII
290YE8AR51
CAS number
79-01-6
Weight
Average: 131.388
Monoisotopic: 129.914383153
Chemical Formula
C2HCl3
InChI Key
XSTXAVWGXDQKEL-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl3/c3-1-2(4)5/h1H
IUPAC Name
1,1,2-trichloroethene
SMILES
ClC=C(Cl)Cl

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of adverse effects can be increased when Trichloroethylene is combined with 2,5-Dimethoxy-4-ethylthioamphetamine.
3,4-MethylenedioxyamphetamineThe risk or severity of adverse effects can be increased when 3,4-Methylenedioxyamphetamine is combined with Trichloroethylene.
4-Bromo-2,5-dimethoxyamphetamineThe risk or severity of adverse effects can be increased when 4-Bromo-2,5-dimethoxyamphetamine is combined with Trichloroethylene.
4-MethoxyamphetamineThe risk or severity of adverse effects can be increased when 4-Methoxyamphetamine is combined with Trichloroethylene.
5-methoxy-N,N-dimethyltryptamineThe risk or severity of adverse effects can be increased when Trichloroethylene is combined with 5-methoxy-N,N-dimethyltryptamine.
7-NitroindazoleThe risk or severity of adverse effects can be increased when 7-Nitroindazole is combined with Trichloroethylene.
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineThe risk or severity of adverse effects can be increased when 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline is combined with Trichloroethylene.
AcepromazineThe risk or severity of adverse effects can be increased when Acepromazine is combined with Trichloroethylene.
AceprometazineThe risk or severity of adverse effects can be increased when Aceprometazine is combined with Trichloroethylene.
AcetazolamideThe risk or severity of adverse effects can be increased when Acetazolamide is combined with Trichloroethylene.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0029593
KEGG Compound
C06790
ChemSpider
13837280
ChEBI
16602
ChEMBL
CHEMBL279816
PharmGKB
PA166115521
HET
TCV
Wikipedia
Trichloroethylene
ATC Codes
N01AB05 — Trichloroethylene
PDB Entries
4ur0

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.96 mg/mLALOGPS
logP2.45ALOGPS
logP2.18ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.18 m3·mol-1ChemAxon
Polarizability9.59 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-001j-9600000000-35bd416ad747042a0c53
GC-MS Spectrum - EI-BGC-MSsplash10-001j-9800000000-152d0336467c74545ec4
GC-MS Spectrum - EI-BGC-MSsplash10-03ea-9200000000-655b220bf877474e22b4
Mass Spectrum (Electron Ionization)MSsplash10-001j-9600000000-1c547ee123cf751604dc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Vinyl halides
Sub Class
Vinyl chlorides
Direct Parent
Vinyl chlorides
Alternative Parents
Chloroalkenes / Organochlorides / Hydrocarbon derivatives
Substituents
Chloroalkene / Haloalkene / Vinyl chloride / Hydrocarbon derivative / Organochloride / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
chloroethenes (CHEBI:16602) / a small molecule (TRICHLOROETHENE)

Drug created on June 23, 2017 14:39 / Updated on November 02, 2018 07:37