| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:55:28 UTC |
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| Update Date | 2016-11-09 01:16:09 UTC |
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| Accession Number | CHEM020216 |
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| Identification |
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| Common Name | Esmolol hydrochloride |
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| Class | Small Molecule |
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| Description | The hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (+-)-Esmolol hydrochloride | ChEBI | | (+-)-Methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride | ChEBI | | 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester HCL | ChEBI | | 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester hydrochloride | ChEBI | | Esmolol HCL | ChEBI | | Methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate hydrochloride | ChEBI | | Methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride | ChEBI | | Brevibloc | Kegg | | (+-)-Methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamic acid hydrochloride | Generator | | 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate methyl ester HCL | Generator | | 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate methyl ester hydrochloride | Generator | | Methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid hydrochloride | Generator | | Methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamic acid hydrochloride | Generator | | Esmolol | MeSH |
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| Chemical Formula | C16H26ClNO4 |
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| Average Molecular Mass | 331.835 g/mol |
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| Monoisotopic Mass | 331.155 g/mol |
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| CAS Registry Number | 81161-17-3 |
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| IUPAC Name | methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate hydrochloride |
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| Traditional Name | esmolol hydrochloride |
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| SMILES | Cl.COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 |
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| InChI Identifier | InChI=1S/C16H25NO4.ClH/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;1H |
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| InChI Key | GEKNCWBANDDJJL-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenol ethers |
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| Sub Class | Not Available |
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| Direct Parent | Phenol ethers |
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| Alternative Parents | |
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| Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Methyl ester
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Secondary amine
- Secondary aliphatic amine
- Ether
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrochloride
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-0002-3910000000-a4a68fcf09f02c412659 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0002-3910000000-a4a68fcf09f02c412659 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-c9b04e570878e1550f23 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009000000-c9b04e570878e1550f23 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0009000000-c9b04e570878e1550f23 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-0c07979828ace98aefd5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0009000000-0c07979828ace98aefd5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0009000000-0c07979828ace98aefd5 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DBSALT000586 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Esmolol |
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| Chemspider ID | Not Available |
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| ChEBI ID | 4857 |
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| PubChem Compound ID | 104769 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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