Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90195479

Structure

InChI Key NBYNVBRXIUUSIG-UHFFFAOYSA-N
Smiles OC(=O)c1ccccc1C(=O)c1ccc(cc1)-c1ccccc1
InChI
InChI=1S/C20H14O3/c21-19(17-8-4-5-9-18(17)20(22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14O3
Molecular Weight 302.09
AlogP 4.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 54.37
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 42797-18-2
NORMAN SUSDAT
PubChem 39302
ChemSpider 35951.0