ContaminantDB: Triethanolamine salt of fatty acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:53:24 UTC

Update Date

2016-11-09 01:13:52 UTC

Accession Number

CHEM008838

Identification

Common Name

Triethanolamine salt of fatty acid

Class

Small Molecule

Description

A 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 Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,2',2''-NITRILOTRIETHANOL	ChEBI
2,2',2''-Nitrilotris(ethanol)	ChEBI
H3Tea	ChEBI
N(CH2CH2OH)3	ChEBI
Nitrilo-2,2',2''-triethanol	ChEBI
Nitrilotriethanol	ChEBI
TEA	ChEBI
Tris(2-hydroxyethyl)amine	ChEBI
Tris(beta-hydroxyethyl)amine	ChEBI
Trolamine	ChEBI
Mobisy	Kegg
Tris(b-hydroxyethyl)amine	Generator
Tris(β-hydroxyethyl)amine	Generator
2,2', 2''-Nitrilotriethanol	HMDB
2,2',2"-nitrilotriethanol	HMDB
2,2',2''-Nitrilotri-ethanol	HMDB
2,2',2''-Nitrilotris-ethanol	HMDB
2,2',2''-Nitrilotrisethanol	HMDB
2,2',2''-Nitrilotris[ethanol]	HMDB
2,2',2''-Trihydroxy-triethylamine	HMDB
2,2',2''-Trihydroxytriethylamine	HMDB
2,2',2'-Nitrilotriethanol	HMDB
2,2',2'-Nitrilotris-ethanol	HMDB
2,2',2-Nitrilotriethanol	HMDB
2,2',2-Nitrilotris(ethanol)	HMDB
2,2',2Quot -nitrilotriethanol	HMDB
2,2'2''-Nitrilotris-ethanol	HMDB
2,2,2-Nitrilotriethanol	HMDB
637-39-8 (Unspecified hydrochloride)	HMDB
7376-31-0 (Unspecified sulfate salt)	HMDB
7376-31-0 (Unspecified sulphate salt)	HMDB
Alkano	HMDB
Alkanolamine 244	HMDB
BTB	HMDB
Cerumenex	HMDB
Daltogen	HMDB
Ethanol, 2,2',2''-nitrilotris-, homopolymer	HMDB
Mobisyl	HMDB
Nitrilo-2,2',2quot -triethanol	HMDB
Nitrilotris(ethanol)	HMDB
Poly(triethanolamine) ether	HMDB
Sodium isa	HMDB
Sterolamide	HMDB
Sting-kill	HMDB
Tea (amino alcohol)	HMDB
TEOA	HMDB
Thiofaco T-35	HMDB
Tri(hydroxyethyl)amine	HMDB
Triaethanolamin-NG	HMDB
Triethanolamin	HMDB
Triethanolamin-NG	HMDB
Triethanolamine condensate polymer	HMDB
Triethanolamine homopolymer	HMDB
Triethylolamine	HMDB
Trihydroxyethylamine	HMDB
Trihydroxytriethylamine	HMDB
Tris(2-hydroxyethyl) amine	HMDB
Tris(beta -hydroxyethyl)amine	HMDB
Tris(hydroxyethyl)amine	HMDB
Trola	HMDB
Trolamine (NF)	HMDB
Triethanolamine acetate	HMDB
Triethanolamine hydrochloride	HMDB
Triethanolamine iodohydrate	HMDB
Triethanolamine sulfate	HMDB
Triethanolamine citrate	HMDB
Triethanolamine titanium salt	HMDB
Triethanolamine citrate (1:1)	HMDB
Triethanolamine maleate	HMDB
Triethanolamine phosphate	HMDB
Triethanolamine tartrate (1:1), (R-(r,r))-isomer	HMDB
Triethanolammonium chloride	HMDB
Triethanolamine copper salt	HMDB
Triethanolamine sulfate (2:1)	HMDB
Triethanolamine sulfite (1:1)	HMDB

Chemical Formula

C₆H₁₅NO₃

Average Molecular Mass

149.188 g/mol

Monoisotopic Mass

149.105 g/mol

CAS Registry Number

130428

IUPAC Name

2-[bis(2-hydroxyethyl)amino]ethan-1-ol

Traditional Name

triethanolamine

SMILES

OCCN(CCO)CCO

InChI Identifier

InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

InChI Key

GSEJCLTVZPLZKY-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-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 Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amino compound (CHEBI:28621 )
amino alcohol (CHEBI:28621 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	497 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	0.52	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.86 m³·mol⁻¹	ChemAxon
Polarizability	16.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-03di-1970000000-1cdc1ba11e5a386f1352	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9800000000-98de38ceda39aaf45b22	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03di-1970000000-1cdc1ba11e5a386f1352	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-015j-8900000000-5fc1298b8ec2e7f10e7c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0ir0-6391000000-838d443b02ca677fd1e6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0900000000-0c50692a60886d3a9842	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ue9-3900000000-2610bf9e1d6b422b2581	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9100000000-ad4771662a2213681b1c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dl-9000000000-3099cf0c685e5aa6736f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-006w-9000000000-d387d0ee743aefe8efec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006w-9000000000-91c4f38d178bece0a215	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-1ec559c373553cf9e682	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-d753303481ced16e9306	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-1261e0cc2f3543cd4145	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-f63e326d732966e5f5cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-8775afda0458474bd80c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-0050f6f0702985876af3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006w-9000000000-2f6d85672905dba735bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9200000000-5d9dbc3748ba56547377	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-b8d1e629bb99e801b6c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ca2aa12d755f3b370137	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-1900000000-2b587564dc84bdc0bc33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pa-9300000000-57766f4027077ecafb7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-b274020e58b6ef8d982c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-c82995f1eed61c2b1729	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdo-9300000000-db20818734acbebe5241	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-67c8bd04b17ea1ae5dcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-1900000000-3fdb5cb1f4f838e493be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-497aac774da51dfe8d7b	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-066r-9400000000-4742c6b283ff3c63f5cf	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum