Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID701004274

Structure

InChI Key GIFRMMSPDQZIHL-UHFFFAOYSA-N
Smiles O=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C
InChI
InChI=1/C4H7N3O9/c1-3(15-6(10)11)4(16-7(12)13)2-14-5(8)9/h3-4H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H10N3O9
Molecular Weight 241.02
AlogP -0.63
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 157.11
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84002-64-2
NORMAN SUSDAT
PubChem 55196