Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XC4ZP2C48R
EPA CompTox DTXSID70240572

Structure

InChI Key URGQBRTWLCYCMR-UHFFFAOYSA-N
Smiles CCCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-13(18)19-12-14(9-15,10-16)11-17/h15-17H,2-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H28O5
Molecular Weight 276.19
AlogP 1.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 86.99
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 94108-24-4
NORMAN SUSDAT
FDA SRS XC4ZP2C48R
PubChem 14251992
ChemSpider 2289719.0