Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W235G5U52S
EPA CompTox DTXSID80211359

Structure

InChI Key FMVJYQGSRWVMQV-UHFFFAOYSA-N
Smiles CCOC(=O)C#C
InChI
InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6O2
Molecular Weight 98.04
AlogP 0.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 623-47-2
NORMAN SUSDAT
FDA SRS W235G5U52S
PubChem 12182
ChemSpider 11682.0