Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00951927

Structure

InChI Key AHLDCEZSQNGEFT-UHFFFAOYSA-N
Smiles O=C1OC(C(=O)C)CC1
InChI
InChI=1/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O3
Molecular Weight 128.05
AlogP 0.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 29393-32-6
NORMAN SUSDAT
PubChem 62856