Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62526
Common Name:	Clopyralid
Systematic Name:	3,6-dichloropyridine-2-carboxylic acid
RefMet Name:	Clopyralid
Synonyms:	3,6-Dichloropicolinic acid; Acide 3,6-dichloropicolinique; Acide dichloro-3,6 picolinique [PubChem Synonyms]
Exact Mass:	190.9541 (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:	C6H3Cl2NO2
InChIKey:	HUBANNPOLNYSAD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:	Pyridinecarboxylic acids [C0002414]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(Cl)nc(c1Cl)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15553
CHEBI ID:	62961
HMDB ID:	HMDB0244780
KEGG ID:	C18779
EPA CompTox DB:	DTXCID309221
Plant Metabolite Hub(Pmhub):	MS000007849

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