Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O5GD93K6WK
EPA CompTox DTXSID3052141

Structure

InChI Key QCOXCILKVHKOGO-UHFFFAOYSA-N
Smiles [O-][N+](=O)NCCN[N+](=O)[O-]
InChI
InChI=1S/C2H6N4O4/c7-5(8)3-1-2-4-6(9)10/h3-4H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H6N4O4
Molecular Weight 150.04
AlogP -1.45
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 110.34
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 505-71-5
NORMAN SUSDAT
FDA SRS O5GD93K6WK
PubChem 10462
ChemSpider 10030.0