Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7E2R2AL4JY
EPA CompTox DTXSID50196881

Structure

InChI Key CFBBKHROQRFCNZ-UHFFFAOYSA-N
Smiles O=C(c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C26H20O/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20O1
Molecular Weight 348.15
AlogP 5.9
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 466-37-5
NORMAN SUSDAT
FDA SRS 7E2R2AL4JY
PubChem 68049
ChemSpider 61364.0