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


Unification Links: PubChem:25203828

Standard Gibbs Free Energy of Change 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


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."

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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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