Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066458

Structure

InChI Key PSDIVOYKWCKHLG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(c(N=Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H4N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4H/b14-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4N8O12
Molecular Weight 451.99
AlogP 3.55
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 8.0
Polar Surface Area 283.56
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 19159-68-3
NORMAN SUSDAT
PubChem 519640
ChemSpider 453267.0