NAV

Trichloroethylene

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

Identification

Generic Name
Trichloroethylene
DrugBank Accession Number
DB13323
Background

Trichloroethylene is a halocarbon commonly used as an industrial solvent, not to be confused with the similar 1,1,1-trichloroethane, also known as chlorothene. It has been sold under a variety of trade names including Trimar and Trilene and used as a volatile anesthetic and as an inhaled obstetrical analgesic. Environmental exposure, particularly groundwater and drinking water contamination from industrial discharge, is a major concern for human health and has been the subject of numerous incidents and lawsuits.

Type
Small Molecule
Groups
Approved
Structure
3D
Similar Structures
Weight
Average: 131.388
Monoisotopic: 129.914383153
Chemical Formula
C2HCl3
Synonyms
  • 1,1-dichloro-2-chloroethylene
  • acetylene trichloride
  • ethinyl trichloride
  • ethylene trichloride
  • Narcogen
  • TCE
  • trichlor
  • Trichloräthen
  • Trichloräthylen
  • trichloréthylène
  • Trichloroethene
  • trichloroéthylène
  • Trichloroethylene
  • trichloroethylenum
  • triciene
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Hover over products below to view reaction partners

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Trichloroethylene.
AcebutololTrichloroethylene may decrease the antihypertensive activities of Acebutolol.
AceclofenacThe risk or severity of hypertension can be increased when Aceclofenac is combined with Trichloroethylene.
AcemetacinThe risk or severity of hypertension can be increased when Trichloroethylene is combined with Acemetacin.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Trichloroethylene.
Food Interactions
Not Available

Products

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International/Other Brands
Chlorylen

Categories

ATC Codes
N01AB05 — Trichloroethylene
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Chloroalkene / Haloalkene / Hydrocarbon derivative / Organochloride / Vinyl chloride
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
chloroethenes (CHEBI:16602) / a small molecule (TRICHLOROETHENE)
Affected organisms
Not Available

Chemical Identifiers

UNII
290YE8AR51
CAS number
79-01-6
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

References

General References
Not Available
Human Metabolome Database
HMDB0029593
KEGG Compound
C06790
ChemSpider
13837280
RxNav
2534464
ChEBI
16602
ChEMBL
CHEMBL279816
ZINC
ZINC000008214699
PharmGKB
PA166115521
PDBe Ligand
TCV
Wikipedia
Trichloroethylene
PDB Entries
4ur0

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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-MSsplash10-003v-7900000000-401c79c003cea991b031
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/MSsplash10-001i-0900000000-41d8e4b8d903c696ae43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-4ad80a8e94d781a78e32
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-e073011b4ff05e691e19
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-e99b21924e5a42b4a15d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-72857a0c0e06dd0c7c48
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4900000000-ba44c814cacfb3422385
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-88.0256793
predicted
DarkChem Lite v0.1.0
[M-H]-125.29941
predicted
DeepCCS 1.0 (2019)
[M+H]+127.485306
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.92857
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:39 / Updated at February 21, 2021 18:54