Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
twitter

MetaCyc Compound: nitrobenzene

Synonyms: benzene-NO2, nitro-benzene

Superclasses: a nitrohydrocarbon a C-nitro compound
an aromatic compound

Chemical Formula: C6H5NO2

Molecular Weight: 123.11 Daltons

Monoisotopic Molecular Weight: 124.039853442 Daltons

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

InChIKey: InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N

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

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 17.355602 Inferred 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 + H+ + oxygen → catechol + nitrite


References

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
Page generated by SRI International Pathway Tools version 18.5 on Sun Dec 21, 2014, biocyc13.