Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9PB3QY7AL2
EPA CompTox DTXSID8074283

Structure

InChI Key HDUOBOAWDSZFTJ-UHFFFAOYSA-N
Smiles CCOC=COCC
InChI
InChI=1S/C6H12O2/c1-3-7-5-6-8-4-2/h5-6H,3-4H2,1-2H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 1.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 26349-94-0
NORMAN SUSDAT
FDA SRS 9PB3QY7AL2
PubChem 27889
ChemSpider 2297571.0