Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67580
Common Name:	LINURON
Systematic Name:	3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea
RefMet Name:	Linuron
Synonyms:	Methoxydiuron; Afalon; Aphalon; Cephalon; Linurex [PubChem Synonyms]
Exact Mass:	248.0119 (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:	C9H10Cl2N2O2
InChIKey:	XKJMBINCVNINCA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	N-phenylureas
ClassyFire direct parent:	N-phenylureas
Massbank MS spectra:	View MS spectra
SMILES:	CN(C(=O)Nc1ccc(c(c1)Cl)Cl)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9502
CHEBI ID:	6482
HMDB ID:	HMDB0254109
KEGG ID:	C11007
EPA CompTox DB:	DTXCID604163
Plant Metabolite Hub(Pmhub):	MS000000063

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.