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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16080
CHEMBL16080
Compound Name TRICHLOROETHANE
ChEMBL Synonyms 1,1,1-Trichloroethane | 1,1,1-Trichloro-Ethane | TRICHLOROETHANE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names
Molecular Formula C2H3Cl3

Additional synonyms for CHEMBL16080 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Cl)(Cl)Cl
Standard InChI InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3
Standard InChI Key UOCLXMDMGBRAIB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL16080

Molecule Features

CHEMBL16080 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First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year
Country United States
Reason

Clinical Data

ClinicalTrials.gov TRICHLOROETHANE
The Cochrane Collaboration TRICHLOROETHANE

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
133.4 131.93 2.03 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
- - 2.35 2.35 0 5 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL16080. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UOCLXMDMGBRAIB-UHFFFAOYSA-N
PubChem SID: 144210320 SID: 17389643 SID: 26752923
Wikipedia 1,1,1-Trichloroethane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16080



ACToR 71-55-6
ChEBI 36015
eMolecules 475292
EPA CompTox Dashboard DTXSID0021381
FDA SRS 113C650IR1
Guide to Pharmacology 5482
Human Metabolome Database HMDB0041791
IBM Patent System F8EBB1B3E31DA35AE9AF6B44F12CA65D
Mcule MCULE-5353008945
Nikkaji J2.376K
NMRShiftDB 10011080
PubChem 6278
PubChem: Thomson Pharma 14747696
SureChEMBL SCHEMBL16434
ZINC ZINC000008585883

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