Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069368

Structure

InChI Key JHGGYGMFCRSWIZ-UHFFFAOYSA-N
Smiles ClC(Cl)C(=O)c1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C14H10Cl2O2/c15-14(16)13(17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10Cl2O2
Molecular Weight 280.01
AlogP 4.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 59867-68-4
NORMAN SUSDAT
PubChem 108852
ChemSpider 97888.0