Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6IXO403NRU
EPA CompTox DTXSID5062429

Structure

InChI Key KOKDSALTQSQPDH-UHFFFAOYSA-N
Smiles O(c1ccccc1)c1cc(Oc2cc(Oc3cc(Oc4ccccc4)ccc3)ccc2)ccc1
InChI
InChI=1S/C30H22O4/c1-3-10-23(11-4-1)31-25-14-7-16-27(20-25)33-29-18-9-19-30(22-29)34-28-17-8-15-26(21-28)32-24-12-5-2-6-13-24/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 2455-71-2
NORMAN SUSDAT
FDA SRS 6IXO403NRU
PubChem 75565
ChemSpider 68090.0