Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58642
Common Name:	2,4,5-trinitrobenzenesulfonic acid
Systematic Name:	2,4,5-trinitrobenzenesulfonic acid
Synonyms:	2,4,5-Trinitrobenzolsulfonsaeure; trinitrobenzene sulfonic acid; trinitrobenzenesulfonic acid [PubChem Synonyms]
Exact Mass:	292.9590 (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:	C6H3N3O9S
InChIKey:	HUPDIVYMUZMPMO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonic acids and derivatives [C0000032]
ClassyFire direct parent:	p-Nitrobenzenesulfonates [C0003277]
SMILES:	c1c(c(cc(c1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
Studies:	-

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PubChem CID:	12432070
CHEBI ID:	53506

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