Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42851
Common Name:	Triflupromazine
Systematic Name:	dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	352.1221 (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:	C18H19F3N2S
InChIKey:	XSCGXQMFQXDFCW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazines [C0000309]
ClassyFire subclass:	Phenothiazines [C0000310]
ClassyFire direct parent:	Phenothiazines [C0000310]
MoNA MS spectra:	View MS spectra
SMILES:	CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5568
CHEBI ID:	9711
HMDB ID:	HMDB0014650
Chemspider ID:	5367
EPA CompTox DB:	DTXCID303704
Plant Metabolite Hub(Pmhub):	MS000001531

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