Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5074056

Structure

InChI Key NWJVKSITTJQWCG-UHFFFAOYSA-N
Smiles O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C32H22O4/c33-31(25-15-19-29(20-16-25)35-27-7-3-1-4-8-27)23-11-13-24(14-12-23)32(34)26-17-21-30(22-18-26)36-28-9-5-2-6-10-28/h1-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H22O4
Molecular Weight 470.15
AlogP 7.73
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 54299-17-1
NORMAN SUSDAT
PubChem 2058710
ChemSpider 1551778.0