Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80862249

Structure

InChI Key OAEQYDZVVPONKW-UHFFFAOYSA-N
Smiles CCC(C)OC=O
InChI
InChI=1/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O2
Molecular Weight 102.07
AlogP 0.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 589-40-2
NORMAN SUSDAT