Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43927
Common Name:	Chloroform
Systematic Name:	trichloromethane
RefMet Name:	Chloroform
Synonyms:	[PubChem Synonyms]
Exact Mass:	117.9144 (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:	CHCl3
InChIKey:	HEDRZPFGACZZDS-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Alkyl halides [C0002867]
ClassyFire subclass:	Halomethanes [C0004157]
ClassyFire direct parent:	Trihalomethanes [C0004160]
MoNA MS spectra:	View MS spectra
SMILES:	C(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:	6212
CHEBI ID:	35255
HMDB ID:	HMDB0029596
KEGG ID:	C13827
Chemspider ID:	5977
MetaCyc ID:	CPD-843
EPA CompTox DB:	DTXCID10306
Plant Metabolite Hub(Pmhub):	MS000023407

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