Metabolomics Structure Database

MW REGNO: 45586
Common Name:Triethanolamine
Systematic Name:2-[bis(2-hydroxyethyl)amino]ethan-1-ol
RefMet Name:Triethanolamine
Synonyms: [PubChem Synonyms]
Exact Mass:
149.1052 (neutral)    Calculate m/z:
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Amines [C0002449]
ClassyFire direct parent:1,2-aminoalcohols [C0001897]
MoNA MS spectra:View MS spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7618
CHEBI ID:28621
KEGG ID:C06771
Chemspider ID:13835630
BMRB ID:bmse000379
EPA CompTox DB:DTXCID201392
Plant Metabolite Hub(Pmhub):MS000000606

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 149.73 Å3 molecule-1  
Toplogical Polar Sufrace Area: 63.93 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: -0.03  
Molar Refractivity: 40.64  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 6  


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