Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VO02AJN4KP
EPA CompTox DTXSID20173861

Structure

InChI Key ULCZGKYHRYJXAU-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H56O1
Molecular Weight 396.43
AlogP 9.75
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 25.0
Polar Surface Area 20.23
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 2004-39-9
NORMAN SUSDAT
FDA SRS VO02AJN4KP
PubChem 74822
ChemSpider 67388.0