Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80204605

Structure

InChI Key QYBJSUYYMXLWIU-UHFFFAOYSA-N
Smiles Oc1c(CCC(=O)c2ccccc2)cccc1
InChI
InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-9,16H,10-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O2
Molecular Weight 226.1
AlogP 3.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 56052-53-0
NORMAN SUSDAT
PubChem 91996
ChemSpider 83062.0