Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TPG76Y6UGP
EPA CompTox DTXSID301019009

Structure

InChI Key UFARNTYYPHYLGN-KHPPLWFESA-N
Smiles O=C(OCCOC)CCCCCCCC=CCCCCCCCC
InChI
InChI=1/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h10-11H,3-9,12-20H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H40O3
Molecular Weight 340.3
AlogP 6.21
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 35.53
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 111-10-4
NORMAN SUSDAT
FDA SRS TPG76Y6UGP
PubChem 5385377