Metabolomics Structure Database

 
MW REGNO: 64923
Common Name:4-nitro-1,2-phenylenediamine
Systematic Name:4-nitrobenzene-1,2-diamine
Synonyms:1,2-Diamino-4-nitrobenzene; 2-Amino-4-nitroaniline; 3,4-Diaminonitrobenzene; 4-Nitro-1,2-benzenediamine; 4-Nitro-1,2-diaminobenzene; 4-Nitro-o-phenylenediamine; p-nitro-o-phenylendiamine; p-nitro-o-phenylenediamine [PubChem Synonyms]
Exact Mass:
153.0538 (neutral)    Calculate m/z:
Formula:C6H7N3O2
InChIKey:RAUWPNXIALNKQM-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Nitrobenzenes [C0000036]
ClassyFire direct parent:Nitrobenzenes [C0000036]
SMILES:c1cc(c(cc1[N+](=O)[O-])N)N
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:5111791
CHEBI ID:67116
HMDB ID:HMDB0246528
Plant Metabolite Hub(Pmhub):MS000027130

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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