Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065396

Structure

InChI Key SVFHRCOHIYYWMR-UHFFFAOYSA-N
Smiles O(c1ccccc1)c1ccc(Oc2cc(Oc3cc(Oc4ccccc4)ccc3)ccc2)cc1
InChI
InChI=1S/C30H22O4/c1-3-9-23(10-4-1)31-25-17-19-26(20-18-25)33-28-14-8-16-30(22-28)34-29-15-7-13-27(21-29)32-24-11-5-2-6-12-24/h1-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22O4
Molecular Weight 446.15
AlogP 8.86
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 36.92
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 13281-14-6
NORMAN SUSDAT
PubChem 83299
ChemSpider 4906.0