Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4H8021R61U
EPA CompTox DTXSID80188239

Structure

InChI Key AORIUCNKPVHMTN-UHFFFAOYSA-N
Smiles COC(=O)C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O2
Molecular Weight 226.1
AlogP 2.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 3469-00-9
NORMAN SUSDAT
FDA SRS 4H8021R61U
PubChem 77019
ChemSpider 69465.0