Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43155
Common Name:	Chlorothiazide
Systematic Name:	6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
RefMet Name:	Chlorothiazide
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.9488 (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:	C7H6ClN3O4S2
InChIKey:	JBMKAUGHUNFTOL-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]
MoNA MS spectra:	View MS spectra
SMILES:	c1c(c(cc2c1NC=NS2(=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:	2720
CHEBI ID:	3640
HMDB ID:	HMDB0015018
KEGG ID:	C07461
Chemspider ID:	2619
EPA CompTox DB:	DTXCID802800
Plant Metabolite Hub(Pmhub):	MS000002394

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