Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70185272

Structure

InChI Key WQXMSGBLGDVBJM-UHFFFAOYSA-N
Smiles CCc1c(c(ccc1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-2-6-4-3-5-7(9(11)12)8(6)10(13)14/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N2O4
Molecular Weight 196.05
AlogP 2.07
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 86.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 31344-57-7
NORMAN SUSDAT
PubChem 3015556
ChemSpider 2283675.0