Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00158838

Structure

InChI Key ONMLAAZEQUPQSE-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCC(C)(C)CO
InChI
InChI=1S/C9H16O3/c1-7(2)8(11)12-6-9(3,4)5-10/h10H,1,5-6H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O3
Molecular Weight 172.11
AlogP 1.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13463-71-3
NORMAN SUSDAT
PubChem 83492
ChemSpider 75329.0