Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67696
Common Name:	CHLORBROMURON
Systematic Name:	3-(4-bromo-3-chloro-phenyl)-1-methoxy-1-methyl-urea
RefMet Name:	Chlorbromuron
Synonyms:	Chlorobromouron; Chlorobromuron; Maloran; Bromex (herbicide); Caswell No. 173A [PubChem Synonyms]
Exact Mass:	291.9614 (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:	C9H10BrClN2O2
InChIKey:	NLYNUTMZTCLNOO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	N-phenylureas [C0001935]
ClassyFire direct parent:	N-phenylureas [C0001935]
MoNA MS spectra:	View MS spectra
SMILES:	CN(C(=O)Nc1ccc(c(c1)Cl)Br)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25912
KEGG ID:	C11009
Plant Metabolite Hub(Pmhub):	MS000022063

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