| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:32:10 UTC |
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| Updated at | 2021-01-04 20:37:46 UTC |
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| CannabisDB ID | CDB005554 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | ethylindazole |
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| Description | 3-Ethylindazole, also known as ethylindazole, belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole moiety which is structurally characterized by a pyrazole fused to a benzene. Pyrazole is a five-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 2) and three carbon atoms. 3-Ethylindazole is a strongly basic compound. 3-Ethylindazole is an ethylated derivative of indazole. 3-Ethylindazole is one of several structural isomers of ethylindazole which is substituted by one methyl group at different positions. 3-Ethylindazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C9H10N2 |
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| Average Molecular Weight | 146.19 |
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| Monoisotopic Molecular Weight | 146.0844 |
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| IUPAC Name | 3-ethyl-1H-indazole |
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| Traditional Name | 3-ethyl-1H-indazole |
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| CAS Registry Number | 4498-71-9 |
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| SMILES | CCC1=NNC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C9H10N2/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3,(H,10,11) |
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| InChI Key | HBQPUOQPZPUNEJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrazoles |
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| Sub Class | Indazoles |
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| Direct Parent | Indazoles |
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| Alternative Parents | |
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| Substituents | - Indazole
- Benzopyrazole
- Benzenoid
- Heteroaromatic compound
- Pyrazole
- Azole
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | ethylindazole, 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 | 16320618 |
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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 | 12297611 |
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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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