Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90193617

Structure

InChI Key XESTYUYENKNHHR-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(O)(c1ccccc1)c1ccc(OC)cc1
InChI
InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O3
Molecular Weight 320.14
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 38.69
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 40615-35-8
NORMAN SUSDAT
PubChem 627560
ChemSpider 545086.0