Metabolomics Structure Database

 
MW REGNO: 38524
Common Name:Diethanolamine
Systematic Name:2-[(2-hydroxyethyl)amino]ethan-1-ol
RefMet Name:Diethanolamine
Synonyms: [PubChem Synonyms]
Exact Mass:
105.0790 (neutral)    Calculate m/z:
Formula:C4H11NO2
InChIKey:ZBCBWPMODOFKDW-UHFFFAOYSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Amines [C0002449]
ClassyFire direct parent:1,2-aminoalcohols [C0001897]
Massbank MS spectra:View MS spectra
SMILES:C(CO)NCCO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:8113
CHEBI ID:28123
HMDB ID:HMDB0004437
KEGG ID:C06772
Chemspider ID:13835604
METLIN ID:3239
BMRB ID:bmse000371
EPA CompTox DB:DTXCID601932
Plant Metabolite Hub(Pmhub):MS000006694

Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 106.34 Å3 molecule-1  
Toplogical Polar Sufrace Area: 52.49 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 2  
logP: -0.30  
Molar Refractivity: 29.00  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 4  

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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