Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3HU2ZF53VX
EPA CompTox DTXSID80149709

Structure

InChI Key MCZIJQYYIXXDDA-UHFFFAOYSA-N
Smiles CCCCN(C)C=O
InChI
InChI=1S/C6H13NO/c1-3-4-5-7(2)6-8/h6H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N1O1
Molecular Weight 115.1
AlogP 0.87
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.31
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1117-72-2
NORMAN SUSDAT
FDA SRS 3HU2ZF53VX
PubChem 14230
ChemSpider 13594.0