Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74796
Common Name:	3,5,6-trichloro-2-pyridinol
Systematic Name:	3,5,6-trichloro-1H-pyridin-2-one
RefMet Name:	3,5,6-Trichloro-2-pyridinol
Synonyms:	3,5,6-Trichloro-2-pyridone [PubChem Synonyms]
Exact Mass:	196.9202 (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:	C5H2Cl3NO
InChIKey:	WCYYAQFQZQEUEN-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)[nH]c(=O)c1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23017
CHEBI ID:	143794
HMDB ID:	HMDB0039853
Plant Metabolite Hub(Pmhub):	MS000009254

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