Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42954
Common Name:	Guanabenz
Systematic Name:	2-{[(2,6-dichlorophenyl)methylidene]amino}guanidine
RefMet Name:	Guanabenz
Synonyms:	[PubChem Synonyms]
Exact Mass:	230.0126 (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:	C8H8Cl2N4
InChIKey:	WDZVGELJXXEGPV-YIXHJXPBSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Dichlorobenzenes [C0002564]
SMILES:	c1cc(c(/C=N/N=C(N)N)c(c1)Cl)Cl
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5702063
CHEBI ID:	5553
HMDB ID:	HMDB0014767
KEGG ID:	C07034
Chemspider ID:	4642445
EPA CompTox DB:	DTXCID401161538
Plant Metabolite Hub(Pmhub):	MS000001617

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