Ethanolamine

Identification

Name
Ethanolamine
Accession Number
DB03994  (EXPT01366)
Type
Small Molecule
Groups
Experimental
Description

A viscous, hygroscopic amino alcohol with an ammoniacal odor. It is widely distributed in biological tissue and is a component of lecithin. It is used as a surfactant, fluorimetric reagent, and to remove CO2 and H2S from natural gas and other gases. [PubChem]

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Ethanolamine acetateS20U1L1S2554300-24-2VVLAIYIMMFWRFW-UHFFFAOYSA-N
Ethanolamine hydrochlorideKKP3YYL02F2002-24-6PMUNIMVZCACZBB-UHFFFAOYSA-N
Categories
UNII
5KV86114PT
CAS number
141-43-5
Weight
Average: 61.0831
Monoisotopic: 61.052763851
Chemical Formula
C2H7NO
InChI Key
HZAXFHJVJLSVMW-UHFFFAOYSA-N
InChI
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
IUPAC Name
2-aminoethan-1-ol
SMILES
NCCO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USurface protein ANot AvailableNeisseria meningitidis
UAnnexin A3Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Phosphatidylcholine Biosynthesis PC(14:0/22:1(13Z))Metabolic
Phosphatidylcholine Biosynthesis PC(14:1(9Z)/16:1(9Z))Metabolic
Phosphatidylcholine Biosynthesis PC(14:1(9Z)/18:1(9Z))Metabolic
Phosphatidylcholine Biosynthesis PC(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))Metabolic
Phosphatidylcholine Biosynthesis PC(15:0/15:0)Metabolic
Phosphatidylcholine Biosynthesis PC(15:0/20:4(8Z,11Z,14Z,17Z))Metabolic
Phosphatidylcholine Biosynthesis PC(15:0/20:5(5Z,8Z,11Z,14Z,17Z))Metabolic
Phosphatidylcholine Biosynthesis PC(15:0/24:0)Metabolic
Phosphatidylcholine Biosynthesis PC(16:0/14:1(9Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:0/16:1(9Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:0/18:1(9Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:0/20:1(11Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:0/20:4(8Z,11Z,14Z,17Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:1(9Z)/14:0)Metabolic
Phosphatidylcholine Biosynthesis PC(16:1(9Z)/20:3(5Z,8Z,11Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:1(9Z)/20:3(8Z,11Z,14Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:1(9Z)/22:1(13Z))Metabolic
Phosphatidylcholine Biosynthesis PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:0/16:1(9Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:0/18:0)Metabolic
Phosphatidylcholine Biosynthesis PC(18:0/20:1(11Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:0/24:0)Metabolic
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/16:0)Metabolic
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/18:2(9Z,12Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/18:3(6Z,9Z,12Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/18:3(9Z,12Z,15Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/20:3(5Z,8Z,11Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/20:3(8Z,11Z,14Z))Metabolic
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))Metabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

John W. Varwig, "Method of making the ethanolamine salt of N-nitrosophenylhydroxylamine." U.S. Patent US4898976, issued February, 1969.

US4898976
General References
Not Available
External Links
Human Metabolome Database
HMDB00149
KEGG Drug
D05074
KEGG Compound
C00189
PubChem Compound
700
PubChem Substance
46508846
ChemSpider
13835336
BindingDB
7973
ChEBI
16000
ChEMBL
CHEMBL104943
HET
ETA
PDB Entries
1aii / 1al4 / 1alx / 1alz / 1av2 / 1bdw / 1byz / 1c4d / 1gmk / 1grm
show 33 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)10.5 °CPhysProp
boiling point (°C)171 °CPhysProp
water solubility1E+006 mg/LRIDDICK,JA ET AL. (1986)
logP-1.31HANSCH,C ET AL. (1995)
pKa9.5PERRIN,DD (1972)
Predicted Properties
PropertyValueSource
Water Solubility849.0 mg/mLALOGPS
logP-1.5ALOGPS
logP-1.3ChemAxon
logS1.14ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.21 m3·mol-1ChemAxon
Polarizability6.63 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8172
Blood Brain Barrier+0.5519
Caco-2 permeable+0.5655
P-glycoprotein substrateNon-substrate0.6655
P-glycoprotein inhibitor INon-inhibitor0.9748
P-glycoprotein inhibitor IINon-inhibitor0.9673
Renal organic cation transporterNon-inhibitor0.825
CYP450 2C9 substrateNon-substrate0.8833
CYP450 2D6 substrateNon-substrate0.7326
CYP450 3A4 substrateNon-substrate0.8369
CYP450 1A2 substrateNon-inhibitor0.9027
CYP450 2C9 inhibitorNon-inhibitor0.947
CYP450 2D6 inhibitorNon-inhibitor0.97
CYP450 2C19 inhibitorNon-inhibitor0.9572
CYP450 3A4 inhibitorNon-inhibitor0.8944
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9477
Ames testNon AMES toxic0.903
CarcinogenicityNon-carcinogens0.6357
BiodegradationReady biodegradable0.7562
Rat acute toxicity1.5185 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7631
hERG inhibition (predictor II)Non-inhibitor0.895
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)GC-MSsplash10-00di-1900000000-b64e859a0bfc46cdfcbf
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)GC-MSsplash10-00di-1900000000-384c99d021f0303a9d78
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-00di-1900000000-d731dd07c2dfa0287f5f
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)GC-MSsplash10-00di-8900000000-ec4268b6041043d15437
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-00di-2900000000-02697b8ce238020537aa
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-7160c3fea0c0159e447a
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-2af16a98e43fadfa86a3
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-1900000000-b64e859a0bfc46cdfcbf
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-1900000000-384c99d021f0303a9d78
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-1900000000-d731dd07c2dfa0287f5f
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-8900000000-ec4268b6041043d15437
GC-MS Spectrum - GC-MSGC-MSsplash10-00di-2900000000-02697b8ce238020537aa
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fki-2900000000-37831b0ceb554ca4edd2
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-b8e7ed9f5ad724511431
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-03dl-9000000000-17dee0c07bf5cddb79ce
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-03di-9000000000-04f4c1792f8ab4f4646f
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-03di-9000000000-761836be8f1018081210
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-001i-9000000000-7160c3fea0c0159e447a
MS/MS Spectrum - EI-B (HITACHI M-68) , PositiveLC-MS/MSsplash10-001i-9000000000-2af16a98e43fadfa86a3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-03di-9000000000-ae5b80bd3c5c11914ea6
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-0006-9000000000-6abb3d0944e188778c65
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-0007-9000000000-e477e52f411d933a30b7
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-0006-9000000000-d7979261a3716365d5ae
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-03di-9000000000-5c0261b2dcc6ae1291a1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-9e6d219a7fbd8624cd6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-fb9020ee9b301ec7766f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a4ae359cfcc0245b4d19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-b6ed81bc049b8d3042f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-78c77096ed599182b5bb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f199cbf8312e0b466f1b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-9000000000-ae5b80bd3c5c11914ea6
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-6abb3d0944e188778c65
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0007-9000000000-e477e52f411d933a30b7
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-d7979261a3716365d5ae
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-9000000000-5c0261b2dcc6ae1291a1
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,2-aminoalcohols
Alternative Parents
Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Primary alcohol / Organooxygen compound / Primary aliphatic amine / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, primary amine, ethanolamines (CHEBI:16000) / Biogenic amines (C00189) / a small molecule (ETHANOL-AMINE)

Targets

Kind
Protein
Organism
Neisseria meningitidis
Pharmacological action
Unknown
General Function
Porin activity
Specific Function
Not Available
Gene Name
nspA
Uniprot ID
Q9RP17
Uniprot Name
Surface protein A
Molecular Weight
18396.595 Da
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phospholipase a2 inhibitor activity
Specific Function
Inhibitor of phospholipase A2, also possesses anti-coagulant properties. Also cleaves the cyclic bond of inositol 1,2-cyclic phosphate to form inositol 1-phosphate.
Gene Name
ANXA3
Uniprot ID
P12429
Uniprot Name
Annexin A3
Molecular Weight
36374.85 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 17:34