Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43262
Common Name:	Guanfacine
Systematic Name:	N-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide
RefMet Name:	Guanfacine
Synonyms:	[PubChem Synonyms]
Exact Mass:	245.0123 (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:	C9H9Cl2N3O
InChIKey:	INJOMKTZOLKMBF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylacetamides [C0002363]
ClassyFire direct parent:	Phenylacetamides [C0002363]
SMILES:	c1cc(c(CC(=O)NC(=N)N)c(c1)Cl)Cl
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	137319710
CHEBI ID:	166029
HMDB ID:	HMDB0015153
KEGG ID:	C07037
Chemspider ID:	3399
EPA CompTox DB:	DTXCID7026944
Plant Metabolite Hub(Pmhub):	MS000001618

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