Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55803
Common Name:	Monuron
Systematic Name:	3-(4-chlorophenyl)-1,1-dimethylurea
RefMet Name:	Monuron
Synonyms:	1,1-Dimethyl-3-(p-chlorophenyl)urea; 3-(p-Chlorophenyl)-1,1-dimethylurea; CMU; N'-(4-chlorophenyl)-N,N-dimethylurea; N,N-Dimethyl-N'-(4-chlorophenyl)urea; N-(4-chlorophenyl)-N',N'-dimethylurea [PubChem Synonyms]
Exact Mass:	198.0560 (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:	C9H11ClN2O
InChIKey:	BMLIZLVNXIYGCK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	N-phenylureas [C0001935]
ClassyFire direct parent:	N-phenylureas [C0001935]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)C(=O)Nc1ccc(cc1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8800
CHEBI ID:	38214
HMDB ID:	HMDB0254876
KEGG ID:	C19087
EPA CompTox DB:	DTXCID80311
Plant Metabolite Hub(Pmhub):	MS000000070

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