| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:44:39 UTC |
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| Updated at | 2021-01-04 18:49:08 UTC |
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| CannabisDB ID | CDB005677 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 1-Phenoxyethanol |
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| Description | 1-Phenoxyethanol also known as phenoxyethanol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 1-Phenoxyethanol is also classified as a glycol ether, a phenol ether, and an aromatic alcohol. There are two known isomers of phenoxyethanol including 1-phenoxyethanol and 2-phenoxyethanol. 1-Phenoxyethanol is the less widely used isomer and less studied than 2-Phenoxyethanol. It is produced by the hydroxyethylation of phenol (Williamson synthesis) in the presence of alkali-metal hydroxides or alkali-metal borohydrides. 1-Phenoxyethanol exhibits antibacterial activity and is effective against gram-negative and gram-positive bacteria, as well as the yeast Candida albicans. 1-Phenoxyethanol is a known constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C8H10O2 |
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| Average Molecular Weight | 138.17 |
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| Monoisotopic Molecular Weight | 138.0681 |
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| IUPAC Name | 1-phenoxyethan-1-ol |
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| Traditional Name | 1-phenoxyethanol |
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| CAS Registry Number | 56101-99-6 |
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| SMILES | CC(O)OC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C8H10O2/c1-7(9)10-8-5-3-2-4-6-8/h2-7,9H,1H3 |
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| InChI Key | XEFAJZOBODPHBG-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
- Monocyclic benzene moiety
- Hemiacetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 1-Phenoxyethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 10606425 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Phenoxyethanol |
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| METLIN ID | Not Available |
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| PubChem Compound | 17848643 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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