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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 18:57:19 UTC

Update Date

2023-02-21 17:17:02 UTC

HMDB ID

HMDB0004437

Secondary Accession Numbers

HMDB0003091
HMDB03091
HMDB04437

Metabolite Identification

Common Name

Diethanolamine

Description

Diethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bis-(2-hydroxy-ethyl)-amine	ChEBI
Diolamine	ChEBI
H2dEa	ChEBI
N,N-Di(hydroxyethyl)amine	ChEBI
2,2'-Dihydroxydiethylamine	HMDB
2,2'-Iminobis	HMDB
2,2'-Iminobisethanol	HMDB
2,2'-Iminodi-1-ethanol	HMDB
2,2'-Iminodiethanol	HMDB
2,2'Iminobisethanol	HMDB
2-(2-Hydroxyethylamino)ethanol	HMDB
2-[(2-Hydroxyethyl)amino]ethanol	HMDB
Aliphatic amine	HMDB
Bis(2-hydroxyethyl)amine	HMDB
Bis(2-hydroxyethyl)tallow amine oxide	HMDB
Bis(hydroxyethyl)amine	HMDB
Bis-2-hydroxyethylamine	HMDB
DEA	HMDB
Di(2-hydroxyethyl)amine	HMDB
Di(beta-hydroxyethyl)amine	HMDB
Diaethanolamin	HMDB
Diethanolamin	HMDB
Diethylolamine	HMDB
Iminodiethanol	HMDB
N,N'-Iminodiethanol	HMDB
N,N-Bis(2-hydroxyethyl)amine	HMDB
N,N-Diethanolamine	HMDB
Di(β-hydroxyethyl)amine	HMDB
Diethanolamine	HMDB
N,N-Di(2-hydroxyethyl)amine	HMDB

Chemical Formula

C₄H₁₁NO₂

Average Molecular Weight

105.1356

Monoisotopic Molecular Weight

105.078978601

IUPAC Name

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

Traditional Name

diethanolamine

CAS Registry Number

111-42-2

SMILES

OCCNCCO

InChI Identifier

InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

InChI Key

ZBCBWPMODOFKDW-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

1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethanolamines (CHEBI:28123 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0004437)
Extracellular (HMDB: HMDB0004437)

Organ

Gland

Thyroid gland (HMDB: HMDB0004437)
Thyroid gland (HMDB: HMDB0004437)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0004437)
Feces (PMID: 29808030)

Source

Exogenous

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Synthetic

Personal care products

Personal care products (HMDB: HMDB0004437)

Process

Not Available

Role

Industrial application

Personal care product

Personal care product (HMDB: HMDB0004437)
Cosmetic (HMDB: HMDB0004437)

Drug (HMDB: HMDB0004437)

Environmental role

Air pollutant (HMDB: HMDB0004437)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	28 °C	Not Available
Boiling Point	268.80 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000 mg/mL at 20 °C	Not Available
LogP	-1.43	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Baker	123.326	30932474
[M+H]+	Not Available	122.5	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002049

Predicted Molecular Properties

Property	Value	Source
Water Solubility	466 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	0.65	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	27.28 m³·mol⁻¹	ChemAxon
Polarizability	11.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	122.347	31661259
DarkChem	[M-H]-	116.27	31661259
DeepCCS	[M+H]+	126.681	30932474
DeepCCS	[M-H]-	124.754	30932474
DeepCCS	[M-2H]-	160.473	30932474
DeepCCS	[M+Na]+	134.951	30932474
AllCCS	[M+H]+	126.0	32859911
AllCCS	[M+H-H2O]+	121.8	32859911
AllCCS	[M+NH4]+	129.9	32859911
AllCCS	[M+Na]+	131.0	32859911
AllCCS	[M-H]-	127.0	32859911
AllCCS	[M+Na-2H]-	131.0	32859911
AllCCS	[M+HCOO]-	135.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethanolamine	OCCNCCO	2098.9	Standard polar	33892256
Diethanolamine	OCCNCCO	1085.6	Standard non polar	33892256
Diethanolamine	OCCNCCO	1090.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diethanolamine,1TMS,isomer #1	C[Si](C)(C)OCCNCCO	1219.6	Semi standard non polar	33892256
Diethanolamine,1TMS,isomer #2	C[Si](C)(C)N(CCO)CCO	1236.2	Semi standard non polar	33892256
Diethanolamine,2TMS,isomer #1	C[Si](C)(C)OCCNCCO[Si](C)(C)C	1296.6	Semi standard non polar	33892256
Diethanolamine,2TMS,isomer #2	C[Si](C)(C)OCCN(CCO)[Si](C)(C)C	1351.2	Semi standard non polar	33892256
Diethanolamine,3TMS,isomer #1	C[Si](C)(C)OCCN(CCO[Si](C)(C)C)[Si](C)(C)C	1432.9	Semi standard non polar	33892256
Diethanolamine,3TMS,isomer #1	C[Si](C)(C)OCCN(CCO[Si](C)(C)C)[Si](C)(C)C	1489.9	Standard non polar	33892256
Diethanolamine,3TMS,isomer #1	C[Si](C)(C)OCCN(CCO[Si](C)(C)C)[Si](C)(C)C	1411.0	Standard polar	33892256
Diethanolamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCO	1451.5	Semi standard non polar	33892256
Diethanolamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCO)CCO	1485.8	Semi standard non polar	33892256
Diethanolamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCO[Si](C)(C)C(C)(C)C	1714.3	Semi standard non polar	33892256
Diethanolamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN(CCO)[Si](C)(C)C(C)(C)C	1789.1	Semi standard non polar	33892256
Diethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2080.3	Semi standard non polar	33892256
Diethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2076.4	Standard non polar	33892256
Diethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1836.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Diethanolamine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-9430000000-79f7d3e25a715793917a	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethanolamine GC-MS (2 TMS)	splash10-001j-1900000000-bd0861145364bd684950	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethanolamine GC-MS (3 TMS)	splash10-0159-5940000000-ebe5523dad23d3dc2391	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethanolamine GC-EI-TOF (Non-derivatized)	splash10-00di-9430000000-79f7d3e25a715793917a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized)	splash10-0159-5940000000-ebe5523dad23d3dc2391	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized)	splash10-001j-1900000000-bd0861145364bd684950	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05am-9000000000-7eea9eaa21af51853910	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethanolamine GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-9800000000-3db6474ab842a5d03fb3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fr-9000000000-362b201708dabf55f01b	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0a4r-9700000000-6ae8b510d6cd7e4ba8d0	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0005-9000000000-d0e266aca011203c762a	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0005-9000000000-b924f709a47552d0afc1	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-0a4i-0900000000-11bfee15df34ebc320e8	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-05g0-9200000000-39da135b20d99fa34636	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-00dm-9000000000-74add71de850cb4c8e2d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-0005-9000000000-794a61320b2e8c5a8970	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-0007-9000000000-af9eeb72884d4847a0a1	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-0a4i-0900000000-cd466740723ff131d76f	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOF	splash10-0a4i-0900000000-a5ca41984423de95ef78	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOF	splash10-05g0-9200000000-626e5d5103e3012c611e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOF	splash10-00dm-9000000000-74add71de850cb4c8e2d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOF	splash10-0005-9000000000-794a61320b2e8c5a8970	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOF	splash10-0007-9000000000-be35c09bcc6cd8c79f05	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-cd466740723ff131d76f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine , positive-QTOF	splash10-0abi-9500000000-ee4dbde39d4c97f1cae9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine 40V, Negative-QTOF	splash10-03k9-9000000000-e03c494989bc56f168ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine 20V, Negative-QTOF	splash10-03di-9000000000-122a3a485bc0a1bfded4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethanolamine 40V, Positive-QTOF	splash10-0007-9000000000-939cd379fb164bb8a094	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethanolamine 10V, Positive-QTOF	splash10-0a4i-2900000000-c1dc229350e5cf19c090	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethanolamine 20V, Positive-QTOF	splash10-0a4r-9500000000-b3018e09980645272c12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethanolamine 40V, Positive-QTOF	splash10-0007-9000000000-ae6bfcca013a433a0a24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethanolamine 10V, Negative-QTOF	splash10-0udi-3900000000-d6387d7e1686e32ad49a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethanolamine 20V, Negative-QTOF	splash10-0udi-8900000000-66c6a6cce5f90a2cdb52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethanolamine 40V, Negative-QTOF	splash10-01ox-9000000000-7e1da753c608954b27ee	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Thyroid Gland

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Not Available	Not Available	Normal	21543078	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023372

KNApSAcK ID

Not Available

Chemspider ID

13835604

KEGG Compound ID

C06772

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diethanolamine

METLIN ID

3239

PubChem Compound

8113

PDB ID

Not Available

ChEBI ID

28123

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1236621

References

Synthesis Reference

Peschel, Werner; Hildebrandt, Axel; Bessling, Bernd. Continuous process for the synthesis of monoethanolamine, diethanolamine and triethanolamine via the addition reaction of ammonia with ethylene oxide in the presence of water as a catalyst. Eur. Pat. Appl. (2003), 11 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Authors unspecified: NTP Toxicology and Carcinogenesis Studies of Lauric Acid Diethanolamine Condensate (CAS NO. 120-40-1) in F344/N Rats and B6C3F1 Mice (Dermal Studies). Natl Toxicol Program Tech Rep Ser. 1999 Jul;480:1-200. [PubMed:12571683 ]
Mathews JM, deCosta K, Thomas BF: Lauramide diethanolamine absorption, metabolism, and disposition in rats and mice after oral, intravenous, and dermal administration. Drug Metab Dispos. 1996 Jul;24(7):702-10. [PubMed:8818565 ]
Zeisel SH, DaCosta KA, Fox JG: Endogenous formation of dimethylamine. Biochem J. 1985 Dec 1;232(2):403-8. [PubMed:4091797 ]
Authors unspecified: NTP Toxicology and Carcinogenesis Studies of Diethanolamine (CAS No. 111-42-2) in F344/N Rats and B6C3F1 Mice (Dermal Studies). Natl Toxicol Program Tech Rep Ser. 1999 Jul;478:1-212. [PubMed:12571685 ]

Showing metabocard for Diethanolamine (HMDB0004437)

MOL for HMDB0004437 (Diethanolamine)

3D MOL for HMDB0004437 (Diethanolamine)

3D SDF for HMDB0004437 (Diethanolamine)

3D-SDF for HMDB0004437 (Diethanolamine)

PDB for HMDB0004437 (Diethanolamine)

3D PDB for HMDB0004437 (Diethanolamine)

SMILES for HMDB0004437 (Diethanolamine)

INCHI for HMDB0004437 (Diethanolamine)

Structure for HMDB0004437 (Diethanolamine)

3D Structure for HMDB0004437 (Diethanolamine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra