Esmolol (CED0004280)

Record Information
Version1.0
Creation Date2016-05-25 18:18:54 UTC
Update Date2026-08-19 17:24:16 UTC
SynCED IDCED0004280
Secondary Accession Numbers
  • CHEM022063
Identification
Common NameEsmolol
ClassSmall Molecule
Description
Esmolol is an organic compound with the formula C16H25NO4 and an average molecular weight of 295.37 g/mol. Esmolol belongs to the phenol ethers, a class of benzenoids within the organic compounds. In terms of biological activity, it acts as an antagonist of the Beta-1 adrenergic receptor (ADRB1). The compound is found in or released from seven recorded sources. These include healthcare, pharmaceuticals, and veterinary products, where it is used as a beta blocking agent, as well as indoor air and atmospheric transport. Other recorded sources include electrical and electronic equipment, specifically antennas and electrically stimulated smoking devices, and various household cleaning and consumer products, including cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. Recorded exposure routes for esmolol include intravenous administration and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
BreviblocHMDB
Esmolol hydrochlorideHMDB
Chemical FormulaC16H25NO4
Average Molecular Mass295.374 g/mol
Monoisotopic Mass295.178 g/mol
CAS Registry Number103598-03-4
IUPAC Namemethyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate
Traditional Nameesmolol
SMILESCOC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
InChI IdentifierInChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
InChI KeyAQNDDEOPVVGCPG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Methyl ester
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary amine
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Ether
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.02ALOGPS
logP1.82ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.09ChemAxon
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.79 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity81.05 m³·mol⁻¹ChemAxon
Polarizability33.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0fk9-9630000000-d551ff7db097920ee10aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-006x-4912000000-8428bd5b9c71bba4b8e3Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0490000000-55cd388bbf570d69d195Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-2790000000-6706374761e30b94ee80Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-1190000000-7d08c97e98a5d306d8daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-8590000000-da4f55d9275617bd6402Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-9500000000-08aa89fd1914ce6a579dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1590000000-c5f36e8382810e69c6aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01r2-1900000000-6a2e2bd7c87493c461a3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-2900000000-fc3c798f1e113b4150ccNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0390000000-1773723453dc96f5b346Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02u4-2910000000-c1491f7c9453e0749da0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-01422e7fd5494fac871dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-0090000000-bd4de0fe533de344ee51Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dj-9560000000-c9cf7efcc6b351e9a679Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9200000000-3eca3647d51aee83826bNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1225.0 Log mg/kg [690:2200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000293Beta blocking agents?Beta blocking agents, or beta-blockers, are a class of synthetic chemicals commonly used to manage cardiovascular conditions, such as hypertension and arrhythmias.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsNot Available
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsNot Available
CEDs000651Purses Money Bags Wallets?Purses, money bags, and wallets are often manufactured using synthetic materials, including plastics, polyurethanes, and various treated fabrics.Textiles, leather & furnishingsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
3 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.637
Applicability Domain
0.705
Statistical Significance
8.00e-05
Supporting Reference Compounds
37
E-value
0.622794
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.623
Applicability Domain
0.705
Statistical Significance
6.00e-05
Supporting Reference Compounds
48
E-value
0.467095
Click to view 3D structureBeta-1 adrenergic receptorP18090Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.619
Applicability Domain
0.705
Statistical Significance
6.00e-05
Supporting Reference Compounds
43
E-value
0.467095
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)
Prediction Confidence Score
0.585
Applicability Domain
0.705
Statistical Significance
2.50e-04
Supporting Reference Compounds
180
E-value
1.94623
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)
Prediction Confidence Score
0.566
Applicability Domain
0.705
Statistical Significance
3.50e-04
Supporting Reference Compounds
258
E-value
2.72472
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.557
Applicability Domain
0.705
Statistical Significance
0.0024
Supporting Reference Compounds
541
E-value
18.7617
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.45
Applicability Domain
0.566
Statistical Significance
0.0054
Supporting Reference Compounds
562
E-value
41.805
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)
Prediction Confidence Score
0.444
Applicability Domain
0.577
Statistical Significance
1.90e-04
Supporting Reference Compounds
16
E-value
1.47914
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.426
Applicability Domain
0.483
Statistical Significance
0.009
Supporting Reference Compounds
1130
E-value
69.8307
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.418
Applicability Domain
0.483
Statistical Significance
0.0082
Supporting Reference Compounds
593
E-value
63.6807
Click to view 3D structureBeta-1 adrenergic receptorP34971Mus musculusPredicted (SEA)
Prediction Confidence Score
0.417
Applicability Domain
0.705
Statistical Significance
2.10e-04
Supporting Reference Compounds
13
E-value
1.63483
Click to view 3D structureBeta-2 adrenergic receptorP10608Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.412
Applicability Domain
0.651
Statistical Significance
1.70e-04
Supporting Reference Compounds
24
E-value
1.32344
Click to view 3D structureBeta-2 adrenergic receptorP54833Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.411
Applicability Domain
0.596
Statistical Significance
1.20e-04
Supporting Reference Compounds
19
E-value
0.934191
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)
Prediction Confidence Score
0.406
Applicability Domain
0.423
Statistical Significance
0.0013
Supporting Reference Compounds
145
E-value
10.1204
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.405
Applicability Domain
0.423
Statistical Significance
0.0163
Supporting Reference Compounds
953
E-value
127.128
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.391
Applicability Domain
0.483
Statistical Significance
0.0338
Supporting Reference Compounds
1498
E-value
263.13
Click to view 3D structureBeta-2 adrenergic receptorP18762Mus musculusPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.388
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.423
Statistical Significance
0.0213
Supporting Reference Compounds
955
E-value
165.585
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.423
Statistical Significance
0.0157
Supporting Reference Compounds
823
E-value
122.379
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.423
Statistical Significance
0.0041
Supporting Reference Compounds
154
E-value
32.3074
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.38
Applicability Domain
0.423
Statistical Significance
0.0114
Supporting Reference Compounds
686
E-value
88.826
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.423
Statistical Significance
0.0119
Supporting Reference Compounds
536
E-value
92.4849
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.566
Statistical Significance
0.007
Supporting Reference Compounds
308
E-value
54.8837
Extracellular calcium-sensing receptor structureClick to view 3D structureExtracellular calcium-sensing receptorP41180HumansPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
0.483
Statistical Significance
3.30e-04
Supporting Reference Compounds
18
E-value
2.56902
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.483
Statistical Significance
0.0102
Supporting Reference Compounds
506
E-value
79.7954
Concentrations
Not Available
External Links
DrugBank IDDB00187
HMDB IDHMDB0014333
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEsmolol
Chemspider ID53916
ChEBI ID88206
PubChem Compound ID59768
Kegg Compound IDC06980
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available