Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20198594

Structure

InChI Key GGKYLHNARFFORH-UHFFFAOYSA-N
Smiles Nc1c(C(=O)O)c(ccc1)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,8H2,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2O4
Molecular Weight 182.03
AlogP 0.88
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 106.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 50573-74-5
NORMAN SUSDAT
PubChem 95795
ChemSpider 86474.0