Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 98S99P2ILL
EPA CompTox DTXSID0022303

Structure

InChI Key ABQHJSHFFLAGHF-UHFFFAOYSA-N
Smiles Clc1c(Cl)cc(Oc2cccc(C=O)c2)cc1
InChI
InChI=1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl2O2
Molecular Weight 265.99
AlogP 4.6
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 79124-76-8
NORMAN SUSDAT
FDA SRS 98S99P2ILL
PubChem 157289
ChemSpider 138427.0