Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00884100

Structure

InChI Key IUKSYUOJRHDWRR-UHFFFAOYSA-N
Smiles [N-]=[N+]=C1C=C(C=C(C1=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N4O5
Molecular Weight 210.0
AlogP -0.44
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 139.75
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 4682-03-5
NORMAN SUSDAT