Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069357

Structure

InChI Key MYVSMQJGGRPENO-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)c1ccc(OC(=O)c2ccc(CCCC)cc2)cc1
InChI
InChI=1S/C28H32O2/c1-3-5-7-9-23-10-14-24(15-11-23)25-18-20-27(21-19-25)30-28(29)26-16-12-22(13-17-26)8-6-4-2/h10-21H,3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32O2
Molecular Weight 400.24
AlogP 7.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 59748-34-4
NORMAN SUSDAT
PubChem 108827
ChemSpider 84769.0