Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9UX7T559VE
EPA CompTox DTXSID90161179

Structure

InChI Key VDKWJWFQFPWXFC-UHFFFAOYSA-N
Smiles CCc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O6/c1-2-6-7(10(14)15)3-5(9(12)13)4-8(6)11(16)17/h3-4H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O6
Molecular Weight 241.03
AlogP 1.97
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 129.42
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 13985-60-9
NORMAN SUSDAT
FDA SRS 9UX7T559VE
PubChem 26373
ChemSpider 24569.0