Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40166356

Structure

InChI Key NSZQGANCYYPANK-UHFFFAOYSA-N
Smiles CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCC
InChI
InChI=1S/C22H42O4/c1-3-5-7-9-11-13-17-21(23)25-19-15-16-20-26-22(24)18-14-12-10-8-6-4-2/h3-20H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H42O4
Molecular Weight 370.31
AlogP 6.35
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 19.0
Polar Surface Area 52.6
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 15805-92-2
NORMAN SUSDAT
PubChem 85117
ChemSpider 76767.0