Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID601005405

Structure

InChI Key IGLBINVHKGTFGH-UHFFFAOYSA-N
Smiles O=CC(C)(CO)COC
InChI
InChI=1/C6H12O3/c1-6(3-7,4-8)5-9-2/h3,8H,4-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O3
Molecular Weight 132.08
AlogP -0.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 85030-53-1
NORMAN SUSDAT
PubChem 3020309