Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T89TFW8HSV
EPA CompTox DTXSID6074469

Structure

InChI Key SICBLYCPRWNHHP-UHFFFAOYSA-N
Smiles COc1ccc(CC(=O)c2ccc(OC)cc2)cc1
InChI
InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O3
Molecular Weight 256.11
AlogP 3.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 120-44-5
NORMAN SUSDAT
FDA SRS T89TFW8HSV
PubChem 67120
ChemSpider 60468.0