Metabolomics Structure Database

 
MW REGNO: 53162
Common Name:Ethambutol dihydrochloride
Systematic Name:N,N'-bis[(2S)-1-hydroxybutan-2-yl]ethane-1,2-diaminium dichloride
Synonyms:(+)-(S,S)-ethambutol dihydrochloride; (+)-2,2'-(ethylenediimino)-di-1-butanol dihydrochloride; (+)-2,2'-(ethylenediimino)di-1-butanol dihydrochloride; (+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine dihydrochloride; (+)-ethambutol dihydrochloride; (2S,2'E)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol dihydrochloride; ethambutol HCl; ethambutol hydrochloride [PubChem Synonyms]
Exact Mass:
276.1371 (neutral)    Calculate m/z:
Formula:C10H26Cl2N2O2
InChIKey:AUAHHJJRFHRVPV-BZDVOYDHSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Amines [C0002449]
ClassyFire direct parent:1,2-aminoalcohols [C0001897]
SMILES:CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO.[Cl-].[Cl-]
Studies:-

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External database links:

PubChem CID:46878363
CHEBI ID:4878
EPA CompTox DB:DTXCID50197030

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

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