Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 71K1W8950B
EPA CompTox DTXSID1062178

Structure

InChI Key QUMSUJWRUHPEEJ-UHFFFAOYSA-N
Smiles C=CCCC=O
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O1
Molecular Weight 84.06
AlogP 1.15
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 2100-17-6
NORMAN SUSDAT
FDA SRS 71K1W8950B
PubChem 16418
ChemSpider 15568.0