Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IH41RTF1MQ
EPA CompTox DTXSID60871935

Structure

InChI Key HPRGYUWRGCTBAV-UHFFFAOYSA-N
Smiles Clc1ccc(Oc2cccc(Cl)c2)cc1
InChI
InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl2O1
Molecular Weight 238.0
AlogP 4.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 6842-62-2
NORMAN SUSDAT
FDA SRS IH41RTF1MQ
PubChem 81283
ChemSpider 73338.0