| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:15:40 UTC |
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| Update Date | 2016-11-09 01:15:48 UTC |
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| Accession Number | CHEM018448 |
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| Identification |
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| Common Name | Oxyphenonium bromide |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HMDB Contaminants - Urine
- 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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| Antrenyl | Kegg | | Atrenyl | MeSH | | Oxyphenonium bromide, (+)-isomer | MeSH | | Chloride, oxyphenonium | MeSH | | Metacin | MeSH | | Bromide, oxyphenonium | MeSH | | Oxyphenonium chloride | MeSH | | Oxyphenonium, (+-)-isomer | MeSH | | Methacin | MeSH | | Oxyphenonium | MeSH | | Spastrex | MeSH | | Iodide, oxyphenonium | MeSH | | Oxyphenonium, (R)-isomer | MeSH | | 2-((Cyclohexylhydroxyphenylacetyl)oxy)-N,N-diethyl-N-methylethanaminium | MeSH | | Oxyphenon | MeSH | | Oxyphenonium, (S)-isomer | MeSH | | Oxyphenonium iodide | MeSH | | Oxyphenonium iodide, (R)-isomer | MeSH | | Oxyphenonium iodide, (S)-isomer | MeSH | | Oxyphenonium bromide, (-)-isomer | MeSH | | Oxyphenonium bromide, (+-)-isomer | MeSH |
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| Chemical Formula | C21H34BrNO3 |
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| Average Molecular Mass | 428.404 g/mol |
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| Monoisotopic Mass | 427.172 g/mol |
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| CAS Registry Number | 50-10-2 |
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| IUPAC Name | {2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium bromide |
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| Traditional Name | methacin bromide |
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| SMILES | [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1 |
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| InChI Key | UKLQXHUGTKWPSR-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Benzene and substituted derivatives |
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| Alternative Parents | |
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| Substituents | - Monocyclic benzene moiety
- Quaternary ammonium salt
- Tertiary alcohol
- Tetraalkylammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic salt
- Organic zwitterion
- Aromatic alcohol
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organic bromide salt
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ou-0920400000-92539598dd6e3d24371b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-3911100000-2117ca2c73b4935961a3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kui-9600000000-b91a496a0ce08469c0d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0391200000-57c17117852d54f45bdd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07xr-3951000000-eeb6eda42e3cbbb67146 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3910000000-9de0e76caed183aa1772 | 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 | DBSALT000207 |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5748 |
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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 | Not Available |
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