Dimethylethanolamine (T3D4841)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2014-09-11 05:18:47 UTC
Update Date2014-12-24 20:26:58 UTC
Accession NumberT3D4841
Identification
Common NameDimethylethanolamine
ClassSmall Molecule
DescriptionDimethylethanolamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Dimethylethanolamine belongs to the family of Alkylamines. These are organic compounds containing an alkylamine group.
Compound Type
  • Amine
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
(2-Hydroxyethyl)dimethylamine
(CH3)2NCH2CH2OH
(dimethylamino)ethanol
2-(Dimethylamino) ethanol
2-(Dimethylamino)-1-ethanol
2-(Dimethylamino)-Ethanol
2-(Dimethylamino)ethanol
2-(N,N-Dimethylamino)ethanol
2-Dimethylamino
2-Dimethylamino-Ethanol
2-DIMETHYLAMINOETHANOL
2-Dimethylaminoethanol
2-Dwumetyloaminoetanolu
Amietol M 21
beta -(dimethylamino)ethanol
beta -(dimethylamino)ethyl alcohol
beta -dimethylaminoethyl alcohol
beta -hydroxyethyldimethylamine
beta-Dimethylaminoethyl alcohol
beta-Hydroxyethyldimethylamine
Bimanol
Dabco dmea
Deanol
Demanol
Demanyl
Dimethyl(2-hydroxyethyl)amine
Dimethyl(hydroxyethyl)amine
Dimethylaethanolamin
Dimethylaminoaethanol
Dimethylaminoethanol
Dimethylethanoiamine
Dimethylmonoethanolamine
DMAE
DMEA
Kalpur p
Liparon
N, N-Dimethyl(2-hydroxyethyl)amine
N, N-Dimethyl-N-(2-hydroxyethyl)amine
N, N-Dimethyl-N-(beta -hydroxyethyl)amine
N,N'-Dimethylethanolamine
N,N-Dimethyl(2-hydroxyethyl)amine
N,N-Dimethyl-2-aminoethanol
N,N-Dimethyl-2-hydroxyethylamine
N,N-Dimethyl-beta -hydroxyethylamine
N,N-Dimethyl-N-(2-hydroxyethyl)amine
N,N-Dimethyl-N-(beta -hydroxyethyl)amine
N,N-Dimethyl-N-(beta-hydroxyethyl)amine
N,N-Dimethyl-N-ethanolamine
N,N-Dimethylaminoethanol
N,N-Dimethylaminoethanol (dmae)
N,N-Dimethylethanolamine
N-(2-Hydroxyethyl)dimethylamine
N-(Dimethylamino)ethanol
N-Benzyloxycarbonyl-L-tyrosine
N-CBZ-L-tyrosine
N-Dimethylaminoethanol
Norcholine
Phosphatidyl-N-dimethylethanolamine
Propamine a
Tegoamin dmea
Texacat dme
Tonibral
Toyocat -dma
Varesal
Chemical FormulaC4H11NO
Average Molecular Mass89.136 g/mol
Monoisotopic Mass89.084 g/mol
CAS Registry Number108-01-0
IUPAC Name2-(dimethylamino)ethan-1-ol
Traditional Namedimethylaminoethanol
SMILESCN(C)CCO
InChI IdentifierInChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
InChI KeyInChIKey=UEEJHVSXFDXPFK-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
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-59 °C
Boiling PointNot Available
Solubility1000 mg/mL
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility1400 g/LALOGPS
logP-0.46ALOGPS
logP-0.5ChemAxon
logS1.2ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.28 m³·mol⁻¹ChemAxon
Polarizability10.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-5592e4a7e549a923226d2017-09-12View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9000000000-e3c643ae324aae74c4da2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-2732583805565c0992822017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-3e9a264650444af400c52017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-5592e4a7e549a923226d2018-05-18View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9000000000-e3c643ae324aae74c4da2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-2732583805565c0992822018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-3e9a264650444af400c52018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-130bd570c14409d6e2642017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-9100000000-7e3751ce5da091343c182017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-7869c8d8628610e5b56b2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9000000000-36e6ea5d94dc5dee8e9a2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-bf4edbb76b100480dfc42015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-c34f99de18e22765dca82015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-2b3e58a037c39956223b2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-198ecf458b2bd0ac56d02015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-b1dc54e1eeb2f8609cb82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c286143495e50fa10a8d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-446a7821af02582da1ec2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-5497bbbd3763043445ed2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-9000000000-e714180acbb7d1c77dce2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-61c8f1f79345316d74212021-09-23View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-7dbd6cd421741814dc202014-09-20View Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not Available2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not Available2014-09-23View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-25View Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB32231
PubChem Compound ID7902
ChEMBL IDCHEMBL1135
ChemSpider ID13854944
KEGG IDC04308
UniProt IDNot Available
OMIM ID
ChEBI ID271436
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDST3D4841.pdf
General References
  1. Su X, Cunningham MF, Jessop PG: Switchable viscosity triggered by CO2 using smart worm-like micelles. Chem Commun (Camb). 2013 Apr 4;49(26):2655-7. doi: 10.1039/c3cc37816k. [23435477 ]
  2. EAFUS: Everything Added to Food in the United States.
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. Hypoxia-inducible factor 1-alpha
General Function:
Ubiquitin protein ligase binding
Specific Function:
Functions as a master transcriptional regulator of the adaptive response to hypoxia. Under hypoxic conditions, activates the transcription of over 40 genes, including erythropoietin, glucose transporters, glycolytic enzymes, vascular endothelial growth factor, HILPDA, and other genes whose protein products increase oxygen delivery or facilitate metabolic adaptation to hypoxia. Plays an essential role in embryonic vascularization, tumor angiogenesis and pathophysiology of ischemic disease. Binds to core DNA sequence 5'-[AG]CGTG-3' within the hypoxia response element (HRE) of target gene promoters. Activation requires recruitment of transcriptional coactivators such as CREBPB and EP300. Activity is enhanced by interaction with both, NCOA1 or NCOA2. Interaction with redox regulatory protein APEX seems to activate CTAD and potentiates activation by NCOA1 and CREBBP. Involved in the axonal distribution and transport of mitochondria in neurons during hypoxia.
Gene Name:
HIF1A
Uniprot ID:
Q16665
Molecular Weight:
92669.595 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC501.2 uMATG_HIF1a_CISAttagene
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]