Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069029

Structure

InChI Key HKTUDNFYVIXYSQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)N1C2C(N(C1=O)[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H2N8O10/c13-3-5(9(15)16)1-2(7(3)11(19)20)8(12(21)22)4(14)6(1)10(17)18/h1-2H/t1-,2-

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H2N8O10
Molecular Weight 321.99
AlogP -2.12
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 4.0
Polar Surface Area 219.66
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 55510-03-7
NORMAN SUSDAT
PubChem 108341
ChemSpider 97401.0