Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67425
Common Name:	Bentazone
Systematic Name:	3-isopropyl-2,2-dioxo-1H-2$l^{6},1,3-benzothiadiazin-4-one
RefMet Name:	Bentazone
Synonyms:	bentazon; Basagran; Bendioxide; Leader; Basagran 480 [PubChem Synonyms]
Exact Mass:	240.0569 (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:	C10H12N2O3S
InChIKey:	ZOMSMJKLGFBRBS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)N1C(=O)c2ccccc2NS1(=O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2328
CHEBI ID:	3018
HMDB ID:	HMDB0248965
KEGG ID:	C10965
EPA CompTox DB:	DTXCID503901
Plant Metabolite Hub(Pmhub):	MS000006916

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.