Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45895
Common Name:	Paraquat
Systematic Name:	1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
Synonyms:	[PubChem Synonyms]
Exact Mass:	186.1157 (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:	C12H14N2
InChIKey:	INFDPOAKFNIJBF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Bipyridines and oligopyridines [C0000326]
ClassyFire direct parent:	Bipyridines and oligopyridines [C0000326]
SMILES:	C[n+]1ccc(cc1)c1cc[n+](C)cc1
Studies:	-

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External database links:

PubChem CID:	15939
CHEBI ID:	34905
HMDB ID:	HMDB0033121
KEGG ID:	C14701
Chemspider ID:	15147
MetaCyc ID:	CPD0-2336
EPA CompTox DB:	DTXCID1014799
Plant Metabolite Hub(Pmhub):	MS000023924

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