Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206850
Common Name:	Mepronil
Systematic Name:	N-(3-isopropoxyphenyl)-2-methyl-benzamide
RefMet Name:	Mepronil
Synonyms:	3'-Isopropoxy-o-toluanilide; Basitac [PubChem Synonyms]
Exact Mass:	269.1416 (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:	C17H19NO2
InChIKey:	BCTQJXQXJVLSIG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Anilides
ClassyFire direct parent:	Benzanilides
SMILES:	CC(C)Oc1cccc(c1)NC(=O)c1ccccc1C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	41632
CHEBI ID:	81823
KEGG ID:	C18548
Chemspider ID:	37994
EPA CompTox DB:	DTXCID9017565

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