Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2044IXU3WI
EPA CompTox DTXSID90211769

Structure

InChI Key FEJLPMVSVDSKHJ-UHFFFAOYSA-N
Smiles CC(C)CC[N+](=O)[O-]
InChI
InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11N1O2
Molecular Weight 117.08
AlogP 1.31
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 43.14
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 627-67-8
NORMAN SUSDAT
FDA SRS 2044IXU3WI
PubChem 69396
ChemSpider 62604.0