Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FAN78ASF8G
EPA CompTox DTXSID00225958

Structure

InChI Key RIRAVPPUGSNYOU-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(c1ccccc1)c1ccc(OC)cc1
InChI
InChI=1S/C21H20O2/c1-22-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)18-10-14-20(23-2)15-11-18/h3-15,21H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O2
Molecular Weight 304.15
AlogP 4.88
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 7500-76-7
NORMAN SUSDAT
FDA SRS FAN78ASF8G
PubChem 82012
ChemSpider 74017.0