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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171
CHEMBL1171
Compound Name TRICHLORETHANOL
ChEMBL Synonyms Trichlorethanol
Max Phase 0
Trade Names
Molecular Formula C2H3Cl3O

Additional synonyms for CHEMBL1171 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(Cl)(Cl)Cl
Standard InChI InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
Standard InChI Key KPWDGTGXUYRARH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1171

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
149.4 147.9249 1.24 1 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.73 - .97 .97 0 6 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL1171. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KPWDGTGXUYRARH-UHFFFAOYSA-N
Wikipedia 2,2,2-Trichloroethanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171



ACToR 115-20-8
Brenda 48461 122872
ChEBI 28094
eMolecules 501975
EPA CompTox Dashboard DTXSID1021950
FDA SRS AW835AJ62N
Guide to Pharmacology 2293
Human Metabolome Database HMDB0041796
IBM Patent System 245E6EA6B71242573407D567D455808E
KEGG Ligand C07490
Metabolights MTBLC28094
MolPort MolPort-001-780-013
Nikkaji J2.895I
NMRShiftDB 10006085
PubChem 8259
PubChem: Thomson Pharma 15170878
SureChEMBL SCHEMBL1027
ZINC ZINC000003860797

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