MetaCyc Compound: nitrobenzene

Synonyms: benzene-NO2, nitro-benzene

Superclasses: a nitrohydrocarbona C-nitro compound
an aromatic compound

Chemical Formula: C6H5NO2

Molecular Weight: 123.11 Daltons

Monoisotopic Molecular Weight: 124.039853442 Daltons

nitrobenzene compound structure

SMILES: C1(=CC=C(C=C1)[N+]([O-])=O)

InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H


Unification Links: CAS:98-95-3, ChEBI:27798, ChemSpider:7138, HMDB:HMDB41950, KEGG:C06813, PubChem:7416

Standard Gibbs Free Energy of Formation (ΔfG in kcal/mol): 17.355602Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

nitrobenzene degradation I :
nitrobenzene + 2 NADPH + 2 H+ → hydroxyaminobenzene + 2 NADP+ + H2O

nitrobenzene degradation II :
nitrobenzene + NADH + oxygen → catechol + nitrite + NAD+


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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