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Identification
NameEthanolamine
Accession NumberDB03994  (EXPT01366)
TypeSmall Molecule
GroupsExperimental
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
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number141-43-5
WeightAverage: 61.0831
Monoisotopic: 61.052763851
Chemical FormulaC2H7NO
InChI KeyHZAXFHJVJLSVMW-UHFFFAOYSA-N
InChI
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
IUPAC Name
2-aminoethan-1-ol
SMILES
NCCO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassAlkanolamines
Direct parent1,2-Aminoalcohols
Alternative parentsPrimary Alcohols; Polyamines; Monoalkylamines
Substituentspolyamine; primary alcohol; primary amine; primary aliphatic amine; alcohol
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Phospholipid BiosynthesisMetabolicSMP00025
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.947
CYP450 2D6 substrate Non-inhibitor 0.97
CYP450 2C19 substrate Non-inhibitor 0.9572
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point10.5 °CPhysProp
boiling point171 °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 Solubility849.0ALOGPS
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
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis Reference

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

US4898976
General ReferenceNot Available
External Links
ResourceLink
KEGG DrugD05074
KEGG CompoundC00189
PubChem Compound700
PubChem Substance46508846
BindingDB7973
ChEBI16000
ChEMBL
HETETA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Surface protein A

Kind: protein

Organism: Neisseria meningitidis

Pharmacological action: unknown

Components

Name UniProt ID Details
Surface protein A Q9RP17 Details

2. Annexin A3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Annexin A3 P12429 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23