Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0FKO9511Y1
EPA CompTox DTXSID80194279

Structure

InChI Key BWPYBAJTDILQPY-UHFFFAOYSA-N
Smiles COc1c(C)cc(cc1)C(=O)c1cc(C)ccc1
InChI
InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O2
Molecular Weight 240.12
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 41295-28-7
NORMAN SUSDAT
FDA SRS 0FKO9511Y1
PubChem 38839
ChemSpider 35550.0