Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52115
Common Name:	1,2,3-trichlorobenzene
Systematic Name:	1,2,3-trichlorobenzene
RefMet Name:	1,2,3-Trichlorobenzene
Synonyms:	1,2,6-trichlorobenzene; vic-trichlorobenzene [PubChem Synonyms]
Exact Mass:	179.9300 (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:	C6H3Cl3
InChIKey:	RELMFMZEBKVZJC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Chlorobenzenes [C0001099]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(c(c1)Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6895
CHEBI ID:	35289
HMDB ID:	HMDB0244108
MetaCyc ID:	CPD-10627
Plant Metabolite Hub(Pmhub):	MS000023708

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