Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2ZI2173196
EPA CompTox DTXSID3028005

Structure

InChI Key MRLGCTNJRREZHZ-UHFFFAOYSA-N
Smiles O=Cc1cccc(Oc2ccccc2)c1
InChI
InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10O2
Molecular Weight 198.07
AlogP 3.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 39515-51-0
NORMAN SUSDAT
FDA SRS 2ZI2173196
PubChem 38284
ChemSpider 35088.0