Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43493
Common Name:	Polythiazide
Systematic Name:	6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
RefMet Name:	Polythiazide
Synonyms:	[PubChem Synonyms]
Exact Mass:	438.9709 (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:	C11H13ClF3N3O4S3
InChIKey:	CYLWJCABXYDINA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thiadiazines [C0000224]
ClassyFire subclass:	Benzothiadiazines [C0000308]
ClassyFire direct parent:	1,2,4-benzothiadiazine-1,1-dioxides [C0004292]
SMILES:	CN1C(CSCC(F)(F)F)Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4870
CHEBI ID:	8327
HMDB ID:	HMDB0015419
KEGG ID:	C07766
Chemspider ID:	4704
EPA CompTox DB:	DTXCID805939
Plant Metabolite Hub(Pmhub):	MS000019663

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