Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90174168

Structure

InChI Key RHHQGGGEFAQZLY-UHFFFAOYSA-N
Smiles CNc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O5/c1-8-4-2-5(9(12)13)7(11)6(3-4)10(14)15/h2-3,8,11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N3O5
Molecular Weight 213.04
AlogP 1.25
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 118.54
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 20291-98-9
NORMAN SUSDAT
PubChem 5483985
ChemSpider 4588346.0