Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069356

Structure

InChI Key SUHTWRQMBLXNFP-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(CCC)cc1
InChI
InChI=1S/C26H28O2/c1-3-5-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(6-4-2)9-13-22/h8-19H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28O2
Molecular Weight 372.21
AlogP 6.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 59748-32-2
NORMAN SUSDAT
PubChem 108826
ChemSpider 97864.0