Record Information
Version1.0
Creation Date2016-05-19 02:53:24 UTC
Update Date2016-11-09 01:13:52 UTC
Accession NumberCHEM008838
Identification
Common NameTriethanolamine salt of fatty acid
ClassSmall Molecule
DescriptionA tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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
TrolamineChEBI
MobisyKegg
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
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
Triethanolamine acetateHMDB
Triethanolamine hydrochlorideHMDB
Triethanolamine iodohydrateHMDB
Triethanolamine sulfateHMDB
Triethanolamine citrateHMDB
Triethanolamine titanium saltHMDB
Triethanolamine citrate (1:1)HMDB
Triethanolamine maleateHMDB
Triethanolamine phosphateHMDB
Triethanolamine tartrate (1:1), (R-(r*,r*))-isomerHMDB
Triethanolammonium chlorideHMDB
Triethanolamine copper saltHMDB
Triethanolamine sulfate (2:1)HMDB
Triethanolamine sulfite (1:1)HMDB
Chemical FormulaC6H15NO3
Average Molecular Mass149.188 g/mol
Monoisotopic Mass149.105 g/mol
CAS Registry Number130428
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethan-1-ol
Traditional Nametriethanolamine
SMILESOCCN(CCO)CCO
InChI IdentifierInChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
InChI KeyGSEJCLTVZPLZKY-UHFFFAOYSA-N
Chemical Taxonomy
Description 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 ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-03di-1970000000-1cdc1ba11e5a386f1352Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9800000000-98de38ceda39aaf45b22Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-03di-1970000000-1cdc1ba11e5a386f1352Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-015j-8900000000-5fc1298b8ec2e7f10e7cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0ir0-6391000000-838d443b02ca677fd1e6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-0c50692a60886d3a9842Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0ue9-3900000000-2610bf9e1d6b422b2581Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9100000000-ad4771662a2213681b1cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dl-9000000000-3099cf0c685e5aa6736fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-006w-9000000000-d387d0ee743aefe8efecSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-006w-9000000000-91c4f38d178bece0a215Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-1ec559c373553cf9e682Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9000000000-d753303481ced16e9306Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0udi-0900000000-1261e0cc2f3543cd4145Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-f63e326d732966e5f5ccSpectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0udi-0900000000-8775afda0458474bd80cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-0050f6f0702985876af3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-006w-9000000000-2f6d85672905dba735bdSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9200000000-5d9dbc3748ba56547377Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-b8d1e629bb99e801b6c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ca2aa12d755f3b370137Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1900000000-2b587564dc84bdc0bc33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pa-9300000000-57766f4027077ecafb7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-b274020e58b6ef8d982cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-c82995f1eed61c2b1729Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdo-9300000000-db20818734acbebe5241Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-67c8bd04b17ea1ae5dcfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1900000000-3fdb5cb1f4f838e493beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-497aac774da51dfe8d7bSpectrum
MSMass Spectrum (Electron Ionization)splash10-066r-9400000000-4742c6b283ff3c63f5cfSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB13747
HMDB IDHMDB0032538
FooDB IDFDB010410
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD0-2459
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTriethanolamine
Chemspider ID13835630
ChEBI ID28621
PubChem Compound ID7618
Kegg Compound IDC06771
YMDB IDNot Available
ECMDB IDECMDB21411
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11038241
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12637103
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15850295
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26478337
5. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043.
6. EAFUS: Everything Added to Food in the United States.