Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37935
Common Name:	Hydrochlorothiazide
Systematic Name:	6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
RefMet Name:	Hydrochlorothiazide
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.9645 (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:	C7H8ClN3O4S2
InChIKey:	JZUFKLXOESDKRF-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(cc2c1NCNS2(=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:	3639
CHEBI ID:	102045
HMDB ID:	HMDB0001928
KEGG ID:	C07041
Chemspider ID:	3513
METLIN ID:	3169
EPA CompTox DB:	DTXCID80713
Plant Metabolite Hub(Pmhub):	MS000000597

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