Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60210729

Structure

InChI Key PDQIXOGFLRWAKG-UHFFFAOYSA-N
Smiles CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(CCCCC)cc1
InChI
InChI=1S/C31H38O2/c1-3-5-7-8-10-12-25-13-17-27(18-14-25)28-19-21-29(22-20-28)31(32)33-30-23-15-26(16-24-30)11-9-6-4-2/h13-24H,3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H38O2
Molecular Weight 442.29
AlogP 8.82
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 26.3
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 61733-23-1
NORMAN SUSDAT
PubChem 6454252
ChemSpider 4956584.0