Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7A4R3CQA2T
EPA CompTox DTXSID80858788

Structure

InChI Key DTCCTIQRPGSLPT-UHFFFAOYSA-N
Smiles CC/C=C/C=O
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O1
Molecular Weight 84.06
AlogP 1.15
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 1576-87-0
NORMAN SUSDAT
FDA SRS 7A4R3CQA2T
PubChem 12993
ChemSpider 12452.0