Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3SNJ83YAJ3
EPA CompTox DTXSID50863960

Structure

InChI Key XJYBIOQYCBWSAV-UHFFFAOYSA-N
Smiles O=C(OC)CCC([N+](=O)[O-])([N+](=O)[O-])C
InChI
InChI=1/C6H10N2O6/c1-6(7(10)11,8(12)13)4-3-5(9)14-2/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O6
Molecular Weight 206.05
AlogP 0.21
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 112.58
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6921-12-6
NORMAN SUSDAT
FDA SRS 3SNJ83YAJ3
PubChem 81334