Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66889
Common Name:	Diuron
Systematic Name:	3-(3,4-dichlorophenyl)-1,1-dimethylurea
RefMet Name:	Diuron
Synonyms:	1,1-dimethyl-3-(3,4-dichlorophenyl)urea; 1-(3,4-dichlorophenyl)-3,3-dimethylurea; 1-(3,4-dichlorophenyl)-3,3-dimethyluree; 3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff; 3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea; DCMU; N'-(3,4-dichlorophenyl)-N,N-dimethylurea; N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea; N-(3,4-dichlorophenyl)-N',N'-dimethylurea [PubChem Synonyms]
Exact Mass:	232.0170 (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:	C9H10Cl2N2O
InChIKey:	XMTQQYYKAHVGBJ-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(c(c1)Cl)Cl
Studies:	Available studies (via RefMet name)

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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