Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8H7CH6XVL8
EPA CompTox DTXSID30144325

Structure

InChI Key GBSWIDSKAJFWMF-UHFFFAOYSA-N
Smiles OC(=O)c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4N2O7
Molecular Weight 228.0
AlogP 0.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 143.81
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1019-52-9
NORMAN SUSDAT
FDA SRS 8H7CH6XVL8
PubChem 70552
ChemSpider 63722.0