Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90202692

Structure

InChI Key BNVZFENSTYWDDB-UHFFFAOYSA-N
Smiles NC(=O)c1cc(c(N)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,8H2,(H2,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N4O5
Molecular Weight 226.03
AlogP 0.97
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 156.38
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 54321-79-8
NORMAN SUSDAT
PubChem 98638
ChemSpider 89081.0