| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:50:24 UTC |
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| Updated at | 2021-01-04 18:49:12 UTC |
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| CannabisDB ID | CDB005734 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Phenylbenzothiazole |
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| Description | 2-Phenylbenzothiazole, also known as 2-PBT is a phenyl derivative of benzothiazole. It belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-Phenylbenzothiazole is one of several structural isomers of phenylbenzothiazole wherein the benzyl group is substituted at different positions of benzothiazole. 2-Phenylbenzothiazole exists as a crystalline powder that is insoluble in water. Phenylbenzothiazoles are found in marijuana (cannabis) smoke. 2-Phenylbenzothiazole is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Phenylbenzothiazole | MeSH | | 2-PBT | MeSH |
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| Chemical Formula | C13H9NS |
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| Average Molecular Weight | 211.28 |
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| Monoisotopic Molecular Weight | 211.0456 |
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| IUPAC Name | 2-phenyl-1,3-benzothiazole |
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| Traditional Name | 2-phenylbenzthiazole |
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| CAS Registry Number | 883-93-2 |
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| SMILES | S1C2=CC=CC=C2N=C1C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H |
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| InChI Key | XBHOUXSGHYZCNH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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 | Not Available |
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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 | 12864 |
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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 | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 13439 |
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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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