Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49585
Common Name:	Cyanuric acid
Systematic Name:	1,3,5-triazine-2,4,6-triol
RefMet Name:	Cyanuric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	129.0174 (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:	C3H3N3O3
InChIKey:	ZFSLODLOARCGLH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazines [C0000098]
ClassyFire subclass:	Triazinones [C0001920]
ClassyFire direct parent:	Triazinones [C0001920]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1(=O)[nH]c(=O)[nH]c(=O)[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7956
CHEBI ID:	38028
HMDB ID:	HMDB0041861
KEGG ID:	C06554
Chemspider ID:	7668
BMRB ID:	bmse000135
MetaCyc ID:	CYANURIC-ACID
NP-MRD ID(NMR):	NP0002623
EPA CompTox DB:	DTXCID304873
Plant Metabolite Hub(Pmhub):	MS000001881

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