Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80200142

Structure

InChI Key DFAVWLKOYKKDFX-UHFFFAOYSA-N
Smiles Oc1c(cc(C=O)cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4N2O6
Molecular Weight 212.01
AlogP 1.02
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 123.58
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 52132-61-3
NORMAN SUSDAT
PubChem 104091
ChemSpider 93977.0