Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54154
Common Name:	Simeton
Systematic Name:	N,N'-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
RefMet Name:	Simeton
Synonyms:	2,4-bis(ethylamino)-6-methoxy-s-triazine; 2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine; 4,6-bis(ethylamino)-2-methoxy-s-triazine; methoxy simazine; simeton [PubChem Synonyms]
Exact Mass:	197.1277 (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:	C8H15N5O
InChIKey:	HKAMKLBXTLTVCN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazines [C0000098]
ClassyFire subclass:	Aminotriazines [C0001693]
ClassyFire direct parent:	1,3,5-triazine-2,4-diamines [C0004734]
MoNA MS spectra:	View MS spectra
SMILES:	CCNc1nc(NCC)nc(n1)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12654
CHEBI ID:	30264
Plant Metabolite Hub(Pmhub):	MS000000085

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