Identification
- Generic Name
- Ethanolamine
- DrugBank Accession Number
- DB03994
- Background
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.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Ethanolamine (DB03994)
- Weight
- Average: 61.0831
Monoisotopic: 61.052763851 - Chemical Formula
- C2H7NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism USurface protein A Not Available Neisseria meningitidis UAnnexin A3 Not Available Humans - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- Product Ingredients
Ingredient UNII CAS InChI Key Ethanolamine acetate S20U1L1S25 54300-24-2 VVLAIYIMMFWRFW-UHFFFAOYSA-N Ethanolamine hydrochloride KKP3YYL02F 2002-24-6 PMUNIMVZCACZBB-UHFFFAOYSA-N
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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 / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary alcohol / Primary aliphatic amine / Primary amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- primary alcohol, primary amine, ethanolamines (CHEBI:16000) / Biogenic amines (C00189) / a small molecule (ETHANOL-AMINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5KV86114PT
- CAS number
- 141-43-5
- InChI Key
- HZAXFHJVJLSVMW-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
- IUPAC Name
- 2-aminoethan-1-ol
- SMILES
- NCCO
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
- HMDB0000149
- KEGG Drug
- D05074
- KEGG Compound
- C00189
- PubChem Compound
- 700
- PubChem Substance
- 46508846
- ChemSpider
- 13835336
- BindingDB
- 7973
- 24457
- ChEBI
- 16000
- ChEMBL
- CHEMBL104943
- ZINC
- ZINC000008214617
- PDBe Ligand
- ETA
- Wikipedia
- Ethanolamine
- PDB Entries
- 1aii / 1al4 / 1alx / 1alz / 1av2 / 1bdw / 1byz / 1c4d / 1gmk / 1grm … show 48 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Recruiting Treatment Non Severe Aplastic Anemia 1 Not Available Completed Not Available Osteosarcoma 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 10.5 °C PhysProp boiling point (°C) 171 °C PhysProp water solubility 1E+006 mg/L RIDDICK,JA ET AL. (1986) logP -1.31 HANSCH,C ET AL. (1995) pKa 9.5 PERRIN,DD (1972) - Predicted Properties
Property Value Source Water Solubility 849.0 mg/mL ALOGPS logP -1.5 ALOGPS logP -1.3 Chemaxon logS 1.14 ALOGPS pKa (Strongest Acidic) 15.61 Chemaxon pKa (Strongest Basic) 9.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 46.25 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 16.21 m3·mol-1 Chemaxon Polarizability 6.63 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 - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8172 Blood Brain Barrier + 0.5519 Caco-2 permeable + 0.5655 P-glycoprotein substrate Non-substrate 0.6655 P-glycoprotein inhibitor I Non-inhibitor 0.9748 P-glycoprotein inhibitor II Non-inhibitor 0.9673 Renal organic cation transporter Non-inhibitor 0.825 CYP450 2C9 substrate Non-substrate 0.8833 CYP450 2D6 substrate Non-substrate 0.7326 CYP450 3A4 substrate Non-substrate 0.8369 CYP450 1A2 substrate Non-inhibitor 0.9027 CYP450 2C9 inhibitor Non-inhibitor 0.947 CYP450 2D6 inhibitor Non-inhibitor 0.97 CYP450 2C19 inhibitor Non-inhibitor 0.9572 CYP450 3A4 inhibitor Non-inhibitor 0.8944 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9477 Ames test Non AMES toxic 0.903 Carcinogenicity Non-carcinogens 0.6357 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 1.5185 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7631 hERG inhibition (predictor II) Non-inhibitor 0.895
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 97.2503523 predictedDarkChem Lite v0.1.0 [M-H]- 97.2581523 predictedDarkChem Lite v0.1.0 [M-H]- 97.2326523 predictedDarkChem Lite v0.1.0 [M-H]- 116.38023 predictedDeepCCS 1.0 (2019) [M+H]+ 98.3961523 predictedDarkChem Lite v0.1.0 [M+H]+ 98.3703523 predictedDarkChem Lite v0.1.0 [M+H]+ 98.4069523 predictedDarkChem Lite v0.1.0 [M+H]+ 118.27565 predictedDeepCCS 1.0 (2019) [M+Na]+ 97.4959523 predictedDarkChem Lite v0.1.0 [M+Na]+ 97.5475523 predictedDarkChem Lite v0.1.0 [M+Na]+ 97.5111523 predictedDarkChem Lite v0.1.0 [M+Na]+ 126.16199 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- Humans
- 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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52