Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51342
Common Name:	Simazine
Systematic Name:	6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine
RefMet Name:	Simazine
Synonyms:	2,4-bis(ethylamino)-6-chloro-1,3,5-triazine; 2,4-bis(ethylamino)-6-chloro-s-triazine; 2-chloro-4,6-bis(ethylamino)-1,3,5-triazine; 2-chloro-4,6-bis(ethylamino)-s-triazine; 6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine; Gesatop; Princep; Simanex [PubChem Synonyms]
Exact Mass:	201.0781 (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:	C7H12ClN5
InChIKey:	ODCWYMIRDDJXKW-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(Cl)nc(NCC)n1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5216
CHEBI ID:	27496
HMDB ID:	HMDB0258294
KEGG ID:	C11172
MetaCyc ID:	CPD-9355
EPA CompTox DB:	DTXCID501268
Plant Metabolite Hub(Pmhub):	MS000000084

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	168.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	62.73 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	1.96
Molar Refractivity:	54.14
Fraction sp3 Carbons:	0.57
sp3 Carbons:	4

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