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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279816
CHEMBL279816
Compound Name TRICHLOROETHYLENE
ChEMBL Synonyms TRICHLOROETHYLENE | CHLORYLEN | TRILENE
Max Phase 4 (Approved)
Trade Names CHLORYLEN | TRILENE
Molecular Formula C2HCl3

Additional synonyms for CHEMBL279816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClC=C(Cl)Cl
Standard InChI InChI=1S/C2HCl3/c3-1-2(4)5/h1H
Standard InChI Key XSTXAVWGXDQKEL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL279816

Molecule Features

CHEMBL279816 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov TRICHLOROETHYLENE
The Cochrane Collaboration TRICHLOROETHYLENE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
131.4 129.9144 2.5 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.56 2.56 0 5 0.47

Structural Alerts

There are 2 structural alerts for CHEMBL279816. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AB - Halogenated hydrocarbons
N01AB05 - trichloroethylene

ChemSpider ChemSpider:XSTXAVWGXDQKEL-UHFFFAOYSA-N
PubChem SID: 144204652 SID: 144209741 SID: 17389697 SID: 26752936
Wikipedia Trichloroethylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279816



ACToR 79-01-6 52037-46-4
Brenda 49465 62873 32419 5291
ChEBI 16602
DrugBank DB13323
DrugCentral 3628
eMolecules 475288
EPA CompTox Dashboard DTXSID0021383
FDA SRS 290YE8AR51
Human Metabolome Database HMDB0029593
IBM Patent System 022DDAFBC14EA36F1EA1563D7BF86A1B
KEGG Ligand C06790
LINCS LSM-37096
Mcule MCULE-3945953656
Metabolights MTBLC16602
MolPort MolPort-003-925-248
Nikkaji J4.408C
NMRShiftDB 10015877
PDBe TCV
PharmGKB PA166115521
PubChem 6575
PubChem: Thomson Pharma 15041344
Rhea 16602
SureChEMBL SCHEMBL5754
ZINC ZINC000008214699

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XSTXAVWGXDQKEL-UHFFFAOYSA-N spacer
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