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MetaCyc Compound: 4-nitroso-2,6-dinitrotoluene

Superclasses: a nitrohydrocarbona C-nitro compound
an aromatic compound

Citations: [GandiaHerrero08]

Chemical Formula: C7H5N3O5

Molecular Weight: 211.13 Daltons

Monoisotopic Molecular Weight: 213.0385703508 Daltons

4-nitroso-2,6-dinitrotoluene compound structure

SMILES: CC1(C([N+](=O)[O-])=CC(N=O)=CC([N+]([O-])=O)=1)

InChI: InChI=1S/C7H5N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3H,1H3

InChIKey: InChIKey=CNEZUBNNRCSZMT-UHFFFAOYSA-N

Unification Links: PubChem:25203828

Standard Gibbs Free Energy of Formation (ΔfG in kcal/mol): -78.6344Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

2,4,6-trinitrotoluene degradation :
4-nitroso-2,6-dinitrotoluene + an reduced unknown electron acceptor → 4-hydroxylamino-2,6-dinitrotoluene + an oxidized unknown electron acceptor

Reactions known to produce the compound:

2,4,6-trinitrotoluene degradation :
2,4,6-trinitrotoluene + an reduced unknown electron acceptor → 4-nitroso-2,6-dinitrotoluene + an oxidized unknown electron acceptor + H2O


References

GandiaHerrero08: Gandia-Herrero F, Lorenz A, Larson T, Graham IA, Bowles DJ, Rylott EL, Bruce NC (2008). "Detoxification of the explosive 2,4,6-trinitrotoluene in Arabidopsis- discovery of bifunctional O- and C-glucosyltransferases." Plant J NIL. PMID: 18702669

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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