You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:21 UTC
Update Date2019-01-11 19:44:51 UTC
HMDB IDHMDB0032538
Secondary Accession Numbers
  • HMDB32538
Metabolite Identification
Common NameTriethanolamine
DescriptionTriethanolamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1547235891
Synonyms
ValueSource
2,2',2''-NITRILOTRIETHANOLChEBI
2,2',2''-Nitrilotris(ethanol)ChEBI
H3TeaChEBI
N(CH2CH2OH)3ChEBI
nitrilo-2,2',2''-TriethanolChEBI
NitrilotriethanolChEBI
TEAChEBI
Tris(2-hydroxyethyl)amineChEBI
Tris(beta-hydroxyethyl)amineChEBI
Tris(b-hydroxyethyl)amineGenerator
Tris(β-hydroxyethyl)amineGenerator
2,2', 2''-NitrilotriethanolHMDB
2,2',2"-nitrilotriethanolHMDB
2,2',2''-Nitrilotri-ethanolHMDB
2,2',2''-Nitrilotris-ethanolHMDB
2,2',2''-NitrilotrisethanolHMDB
2,2',2''-Nitrilotris[ethanol]HMDB
2,2',2''-Trihydroxy-triethylamineHMDB
2,2',2''-TrihydroxytriethylamineHMDB
2,2',2'-NitrilotriethanolHMDB
2,2',2'-Nitrilotris-ethanolHMDB
2,2',2-NitrilotriethanolHMDB
2,2',2-Nitrilotris(ethanol)HMDB
2,2',2Quot -nitrilotriethanolHMDB
2,2'2''-Nitrilotris-ethanolHMDB
2,2,2-NitrilotriethanolHMDB
637-39-8 (Unspecified hydrochloride)HMDB
7376-31-0 (Unspecified sulfate salt)HMDB
7376-31-0 (Unspecified sulphate salt)HMDB
AlkanoHMDB
Alkanolamine 244HMDB
BTBHMDB
CerumenexHMDB
DaltogenHMDB
Ethanol, 2,2',2''-nitrilotris-, homopolymerHMDB
MobisyHMDB
MobisylHMDB
nitrilo-2,2',2Quot -triethanolHMDB
Nitrilotris(ethanol)HMDB
Poly(triethanolamine) etherHMDB
Sodium isaHMDB
SterolamideHMDB
Sting-killHMDB
Tea (amino alcohol)HMDB
TEOAHMDB
thiofaco T-35HMDB
Tri(hydroxyethyl)amineHMDB
Triaethanolamin-NGHMDB
TriethanolaminHMDB
Triethanolamin-NGHMDB
Triethanolamine condensate polymerHMDB
Triethanolamine homopolymerHMDB
TriethylolamineHMDB
TrihydroxyethylamineHMDB
TrihydroxytriethylamineHMDB
Tris(2-hydroxyethyl) amineHMDB
Tris(beta -hydroxyethyl)amineHMDB
Tris(hydroxyethyl)amineHMDB
TrolaHMDB
Trolamine (NF)HMDB
Chemical FormulaC6H15NO3
Average Molecular Weight149.1882
Monoisotopic Molecular Weight149.105193351
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethan-1-ol
Traditional Nametriethanolamine
CAS Registry Number102-71-6
SMILES
OCCN(CCO)CCO
InChI Identifier
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
InChI KeyGSEJCLTVZPLZKY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassAlkanolamines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • 1,2-aminoalcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point20.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-1.00Not Available
Predicted Properties
PropertyValueSource
Water Solubility497 g/LALOGPS
logP-1.4ALOGPS
logP-1.9ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.93 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.86 m³·mol⁻¹ChemAxon
Polarizability16.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-03di-1970000000-1cdc1ba11e5a386f1352JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9800000000-98de38ceda39aaf45b22JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-03di-1970000000-1cdc1ba11e5a386f1352JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-015j-8900000000-5fc1298b8ec2e7f10e7cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0ir0-6391000000-838d443b02ca677fd1e6JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-0c50692a60886d3a9842JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0ue9-3900000000-2610bf9e1d6b422b2581JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9100000000-ad4771662a2213681b1cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dl-9000000000-3099cf0c685e5aa6736fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-006w-9000000000-d387d0ee743aefe8efecJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ca2aa12d755f3b370137JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1900000000-2b587564dc84bdc0bc33JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pa-9300000000-57766f4027077ecafb7eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-b274020e58b6ef8d982cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-c82995f1eed61c2b1729JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdo-9300000000-db20818734acbebe5241JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-066r-9400000000-4742c6b283ff3c63f5cfJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Sweat
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SweatDetected but not Quantified Adult BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SweatDetected but not Quantified Infant (0-1 year old)Not Specifiedscreen-positive CF details
Associated Disorders and Diseases
Disease References
Cystic fibrosis
  1. Adriana Nori de Macedo. Robust capillary electrophoresis methods for biomarker discovery and routine measurements in clinical and epidemiological applications. March 2017 [Link]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010410
KNApSAcK IDNot Available
Chemspider ID13835630
KEGG Compound IDC06771
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriethanolamine
METLIN IDNot Available
PubChem Compound7618
PDB ID211
ChEBI ID28621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .