Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42846
Common Name:	Haloperidol
Systematic Name:	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
RefMet Name:	Haloperidol
Synonyms:	[PubChem Synonyms]
Exact Mass:	375.1401 (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:	C21H23ClFNO2
InChIKey:	LNEPOXFFQSENCJ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
MoNA MS spectra:	View MS spectra
SMILES:	C(CC(=O)c1ccc(cc1)F)CN1CCC(CC1)(c1ccc(cc1)Cl)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3559
CHEBI ID:	5613
HMDB ID:	HMDB0014645
KEGG ID:	C01814
Chemspider ID:	3438
EPA CompTox DB:	DTXCID2014150
Plant Metabolite Hub(Pmhub):	MS000002299

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