Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52829
Common Name:	2,4-dinitrotoluene
Systematic Name:	1-methyl-2,4-dinitrobenzene
RefMet Name:	2,4-Dinitrotoluene
Synonyms:	2,4-DNT; 2,4-Dinitrotoluene; 2,4-dinitro-1-methylbenzene; 2,4-dinitromethylbenzene; 2,4-dinitrotoluol; DNT [PubChem Synonyms]
Exact Mass:	182.0328 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C7H6N2O4
InChIKey:	RMBFBMJGBANMMK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Toluenes [C0001091]
ClassyFire direct parent:	Dinitrotoluenes [C0003969]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	8461
CHEBI ID:	920
HMDB ID:	HMDB0245464
MetaCyc ID:	CPD-9132
Plant Metabolite Hub(Pmhub):	MS000002522

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