Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LAN4ZB7ME3
EPA CompTox DTXSID10234152

Structure

InChI Key JOPZHCIUTNIPAH-UHFFFAOYSA-N
Smiles CCN(CCO[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H9N3O5/c1-2-5(6(8)9)3-4-12-7(10)11/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9N3O5
Molecular Weight 179.05
AlogP -0.29
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 98.75
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85068-73-1
NORMAN SUSDAT
FDA SRS LAN4ZB7ME3
PubChem 150089
ChemSpider 132312.0