Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067424

Structure

InChI Key KOJXGMJOTRYLBD-UHFFFAOYSA-N
Smiles CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChI
InChI=1S/C22H20O3/c1-17(23)20-12-21(24-15-18-8-4-2-5-9-18)14-22(13-20)25-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20O3
Molecular Weight 332.14
AlogP 5.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 28924-21-2
NORMAN SUSDAT
PubChem 120098
ChemSpider 107215.0