Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z77A64H8TF
EPA CompTox DTXSID2058708

Structure

InChI Key HSNWZBCBUUSSQD-UHFFFAOYSA-N
Smiles CCCCCO[N+](=O)[O-]
InChI
InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11N1O3
Molecular Weight 133.07
AlogP 1.38
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 52.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1002-16-0
NORMAN SUSDAT
FDA SRS Z77A64H8TF
PubChem 61250
ChemSpider 55191.0