Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90171778

Structure

InChI Key PRSPLAWXBFRHKV-UHFFFAOYSA-N
Smiles CC(=O)OCCC=O
InChI
InChI=1S/C5H8O3/c1-5(7)8-4-2-3-6/h3H,2,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O3
Molecular Weight 116.05
AlogP 0.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 18545-28-3
NORMAN SUSDAT
PubChem 87700
ChemSpider 79119.0