Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10942700

Structure

InChI Key OHRFHJYUEWVXBD-UHFFFAOYSA-N
Smiles O=C1OC(=CC2=CC=C(Cl)C=C2)C=3C=CC=CC13
InChI
InChI=1/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H9ClO2
Molecular Weight 256.03
AlogP 4.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 20526-97-0
NORMAN SUSDAT
PubChem 89347