Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4071841

Structure

InChI Key NLNLATCMOFUMFV-UHFFFAOYSA-N
Smiles COCc1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C15H14O2/c1-17-11-12-7-9-14(10-8-12)15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O2
Molecular Weight 226.1
AlogP 3.06
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68921-89-1
NORMAN SUSDAT
PubChem 111774
ChemSpider 100234.0