Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1756
Common Name:	Dichloroacetic acid
Systematic Name:	2,2-dichloroacetic acid
RefMet Name:	Dichloroacetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	127.9432 (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:	C2H2Cl2O2
InChIKey:	JXTHNDFMNIQAHM-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Halogenated fatty acids [FA0109]
Massbank MS spectra:	View MS spectra
SMILES:	C(C(=O)O)(Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6597
LIPID MAPS ID:	LMFA01090070
CHEBI ID:	36386
KEGG ID:	C11149
EPA CompTox DB:	DTXCID20428
Plant Metabolite Hub(Pmhub):	MS000008519

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