Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80173488

Structure

InChI Key DOACSXJVHDTDSG-UHFFFAOYSA-N
Smiles O=C(CCCCCCCCCC)CCCCCCCCCC
InChI
InChI=1/C21H42O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H42O
Molecular Weight 310.32
AlogP 7.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 17.07
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 19781-72-7
NORMAN SUSDAT
PubChem 29776