Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8GSR26474U
EPA CompTox DTXSID10197410

Structure

InChI Key OUJCFCNZIUTYBH-UHFFFAOYSA-N
Smiles O=C1OC(=O)C(=C1c1ccccc1)c1ccccc1
InChI
InChI=1S/C16H10O3/c17-15-13(11-7-3-1-4-8-11)14(16(18)19-15)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H10O3
Molecular Weight 250.06
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 4808-48-4
NORMAN SUSDAT
FDA SRS 8GSR26474U
PubChem 78530
ChemSpider 70891.0