Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54153
Common Name:	Terbutylazine
Systematic Name:	N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine
RefMet Name:	Terbutylazine
Synonyms:	Terbuthylazine; Terbutylazine; Terbutylethylazine [PubChem Synonyms]
Exact Mass:	229.1094 (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:	C9H16ClN5
InChIKey:	FZXISNSWEXTPMF-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(n1)NC(C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	22206
CHEBI ID:	30263
HMDB ID:	HMDB0258829
EPA CompTox DB:	DTXCID107608
Plant Metabolite Hub(Pmhub):	MS000000091

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