Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43344
Common Name:	Diazoxide
Systematic Name:	7-chloro-3-methyl-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione
RefMet Name:	Diazoxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	229.9917 (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:	C8H7ClN2O2S
InChIKey:	GDLBFKVLRPITMI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Thiadiazines
ClassyFire subclass:	Benzothiadiazines
ClassyFire direct parent:	1,2,4-benzothiadiazine-1,1-dioxides
Massbank MS spectra:	View MS spectra
SMILES:	CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3019
CHEBI ID:	4495
HMDB ID:	HMDB0015251
KEGG ID:	C06949
Chemspider ID:	2911
EPA CompTox DB:	DTXCID902914
Plant Metabolite Hub(Pmhub):	MS000002406

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.