Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10885143

Structure

InChI Key WIOHBOKEUIHYIC-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=O)OCC)(CO)CO
InChI
InChI=1/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O6
Molecular Weight 220.09
AlogP -0.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 93.06
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 20605-01-0
NORMAN SUSDAT
PubChem 311844