Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0503177591
EPA CompTox DTXSID3021514

Structure

InChI Key PCSMJKASWLYICJ-UHFFFAOYSA-N
Smiles O=CCCC=O
InChI
InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6O2
Molecular Weight 86.04
AlogP 0.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 638-37-9
NORMAN SUSDAT
FDA SRS 0503177591
PubChem 12524
ChemSpider 12007.0