Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42697
Common Name:	Chlorthalidone
Systematic Name:	2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide
RefMet Name:	Chlorthalidone
Synonyms:	[PubChem Synonyms]
Exact Mass:	338.0128 (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:	C14H11ClN2O4S
InChIKey:	JIVPVXMEBJLZRO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoindoles and derivatives [C0001819]
ClassyFire subclass:	Isoindolines [C0002496]
ClassyFire direct parent:	Isoindolones [C0001820]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)NC2(c1ccc(c(c1)S(=O)(=O)N)Cl)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2732
CHEBI ID:	3654
HMDB ID:	HMDB0014455
Chemspider ID:	2631
EPA CompTox DB:	DTXCID902812
Plant Metabolite Hub(Pmhub):	MS000001473

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