Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00176299

Structure

InChI Key PBHMHFVAFKKQIA-UHFFFAOYSA-N
Smiles CCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C12H24O5/c1-2-3-4-5-6-11(16)17-10-12(7-13,8-14)9-15/h13-15H,2-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O5
Molecular Weight 248.16
AlogP 0.46
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 86.99
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 21897-55-2
NORMAN SUSDAT
PubChem 89093
ChemSpider 237982.0