Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67742
Common Name:	TRICLOPYR
Systematic Name:	2-[(3,5,6-trichloro-2-pyridyl)oxy]acetic acid
RefMet Name:	2-[(3,5,6-trichloro-2-pyridyl)oxy]acetic acid
Synonyms:	Garlon; Confront; Redeem; Dowco 233; Garlon 2 [PubChem Synonyms]
Exact Mass:	254.9257 (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:	C7H4Cl3NO3
InChIKey:	REEQLXCGVXDJSQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Halopyridines [C0003970]
ClassyFire direct parent:	Polyhalopyridines [C0003971]
Massbank MS spectra:	View MS spectra
SMILES:	c1c(c(Cl)nc(c1Cl)OCC(=O)O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	41428
CHEBI ID:	9682
HMDB ID:	HMDB0259186
KEGG ID:	C11032
Plant Metabolite Hub(Pmhub):	MS000000821

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