Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60204744

Structure

InChI Key VVZWLLMSXCXIRJ-UHFFFAOYSA-N
Smiles Cc1c(ccc(c1N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O4/c1-4-5(9(11)12)2-3-6(7(4)8)10(13)14/h2-3H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N3O4
Molecular Weight 197.04
AlogP 1.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 112.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 56207-39-7
NORMAN SUSDAT
PubChem 41780
ChemSpider 38122.0