Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H56Z8J98WV
EPA CompTox DTXSID7029534

Structure

InChI Key XVBWGQSXLITICX-UHFFFAOYSA-N
Smiles Clc1cc(cnc1Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C6H2Cl5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H2Cl5N1
Molecular Weight 262.86
AlogP 4.22
Hydrogen Bond Acceptor 1.0
Polar Surface Area 12.89
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 69045-83-6
NORMAN SUSDAT
FDA SRS H56Z8J98WV
PubChem 94647
ChemSpider 85404.0