Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R4J8CKT9N7
EPA CompTox DTXSID90235288

Structure

InChI Key YQDDPPZDVUUXOW-UHFFFAOYSA-N
Smiles Oc1c(ccc(Cc2ccccc2)c1)c1ccccc1
InChI
InChI=1S/C19H16O/c20-19-14-16(13-15-7-3-1-4-8-15)11-12-18(19)17-9-5-2-6-10-17/h1-12,14,20H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16O1
Molecular Weight 260.12
AlogP 4.65
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 85959-13-3
NORMAN SUSDAT
FDA SRS R4J8CKT9N7
PubChem 44152569
ChemSpider 21165236.0