Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60202129

Structure

InChI Key JOVSDWRNVGOQNK-UHFFFAOYSA-N
Smiles ClC(Cl)c1cc(Oc2ccccc2)ccc1
InChI
InChI=1S/C13H10Cl2O/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10Cl2O1
Molecular Weight 252.01
AlogP 4.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 53874-68-3
NORMAN SUSDAT
PubChem 104631
ChemSpider 94461.0