Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30168980

Structure

InChI Key XYKVWCZODOKFIK-UHFFFAOYSA-N
Smiles CN(CCO[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H7N3O5/c1-4(5(7)8)2-3-11-6(9)10/h2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H7N3O5
Molecular Weight 165.04
AlogP -0.68
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 98.75
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 17096-47-8
NORMAN SUSDAT
PubChem 28279
ChemSpider 26307.0