Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40146693

Structure

InChI Key CXOYJPWMGYDJNW-UHFFFAOYSA-N
Smiles CC(=C)C(=O)Oc1cc2c(cccc2)cc1
InChI
InChI=1S/C14H12O2/c1-10(2)14(15)16-13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O2
Molecular Weight 212.08
AlogP 3.32
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 10475-46-4
NORMAN SUSDAT
PubChem 82654
ChemSpider 74589.0