Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HSH7XXL3AP
EPA CompTox DTXSID5068570

Structure

InChI Key WNBFPAKRCJNBBS-UHFFFAOYSA-N
Smiles CCCCCc1ccc(OC(=O)c2ccc(CCC)cc2)cc1
InChI
InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26O2
Molecular Weight 310.19
AlogP 5.59
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 50649-60-0
NORMAN SUSDAT
FDA SRS HSH7XXL3AP
PubChem 170879
ChemSpider 149396.0