Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53877
Common Name:	Ametryn
Systematic Name:	N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine
RefMet Name:	Ametryn
Synonyms:	2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine; 2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine; 2-methylthio-4-ethylamino-6-isopropylamino-s-triazine; Ametrex; Evik; Gesapax; N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine; N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine; N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine; ametryn; ametryne [PubChem Synonyms]
Exact Mass:	227.1205 (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:	C9H17N5S
InChIKey:	RQVYBGPQFYCBGX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazines [C0000098]
ClassyFire subclass:	1,3,5-triazines [C0004105]
ClassyFire direct parent:	Methylthio-s-triazines [C0004735]
MoNA MS spectra:	View MS spectra
SMILES:	CCNc1nc(NC(C)C)nc(n1)SC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13263
CHEBI ID:	22472
HMDB ID:	HMDB0248288
MetaCyc ID:	CPD-9343
EPA CompTox DB:	DTXCID303869
Plant Metabolite Hub(Pmhub):	MS000002238

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