Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6UG3A7S3GB
EPA CompTox DTXSID20195846

Structure

InChI Key FCJJZKCJURDYNF-UHFFFAOYSA-N
Smiles CCOC(=O)C#CC
InChI
InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O2
Molecular Weight 112.05
AlogP 0.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4341-76-8
NORMAN SUSDAT
FDA SRS 6UG3A7S3GB
PubChem 78043
ChemSpider 70423.0