Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152583
Common Name:	Amitraz
Systematic Name:	(E)-N'-(2,4-dimethylphenyl)-N-[(E)-[(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide
RefMet Name:	Amitraz
Synonyms:	1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene; Amitraz; Amitraze; Amitrazum; N,N'-(methyliminodimethylidyne)bis-2,4-xylidine [PubChem Synonyms]
Exact Mass:	293.1892 (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:	C19H23N3
InChIKey:	QXAITBQSYVNQDR-ZIOPAAQOSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Xylenes [C0004208]
ClassyFire direct parent:	m-Xylenes [C0004209]
SMILES:	Cc1ccc(c(C)c1)/N=C/N(C)/C=N/c1ccc(C)cc1C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36324
HMDB ID:	HMDB0248337
Drugbank ID:	DB11373
Plant Metabolite Hub(Pmhub):	MS000001960

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