Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I4XJ07373M
EPA CompTox DTXSID00209995

Structure

InChI Key SWFHGTMLYIBPPA-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O2
Molecular Weight 212.08
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 611-94-9
NORMAN SUSDAT
FDA SRS I4XJ07373M
PubChem 69146
ChemSpider 62361.0