Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UVY9GCI1OV
EPA CompTox DTXSID30200273

Structure

InChI Key MJKZGSBXCWNUHV-UHFFFAOYSA-N
Smiles Oc1cc2ccc(cc2cc1)C(=O)c1ccccc1
InChI
InChI=1S/C17H12O2/c18-16-9-8-13-10-15(7-6-14(13)11-16)17(19)12-4-2-1-3-5-12/h1-11,18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12O2
Molecular Weight 248.08
AlogP 3.78
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 52222-87-4
NORMAN SUSDAT
FDA SRS UVY9GCI1OV
PubChem 93271
ChemSpider 84204.0