Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20239618

Structure

InChI Key YZNQWZJMXAWHAO-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCCc1cc(C)c(O)cc1
InChI
InChI=1S/C25H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25(26)23(2)22-24/h20-22,26H,3-19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H44O1
Molecular Weight 360.34
AlogP 8.5
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 20.23
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 93777-76-5
NORMAN SUSDAT
PubChem 3022311
ChemSpider 2288856.0