Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K7YP1JL5BZ
EPA CompTox DTXSID6062258

Structure

InChI Key RYAQFHLUEMJOMF-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10O3
Molecular Weight 214.06
AlogP 3.18
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2215-77-2
NORMAN SUSDAT
FDA SRS K7YP1JL5BZ
PubChem 75182
ChemSpider 67728.0