| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:30:15 UTC |
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| Updated at | 2021-01-06 19:07:03 UTC |
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| CannabisDB ID | CDB006107 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Benzacenaphthalene |
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| Description | Benz(e)acenaphthylene also known as Acephenanthrylene, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Acephenanthrylene is possibly neutral. It is white to Light yellow Solid. Benz(e)acenaphthylene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). Benz[e]acephenanthrylene or Acephenanthrylene is a polycyclic aromatic hydrocarbon (PAH) made of four benzene rings around a 5-membered ring. It was detected in significant levels in airborne pollutants, auto exhaust and tobacco and marijuana smoke. Benzo[b]fluoranthene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. It is one ingredient of cigarette (T3DB). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 4,5-Benzoacenaphthylene | ChEBI |
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| Chemical Formula | C16H10 |
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| Average Molecular Weight | 202.26 |
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| Monoisotopic Molecular Weight | 202.0783 |
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| IUPAC Name | acephenanthrylene |
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| Traditional Name | acephenanthrylene |
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| CAS Registry Number | 201-06-9 |
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| SMILES | C1=CC2=C3C1=CC1=CC=CC=C1C3=CC=C2 |
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| InChI Identifier | InChI=1S/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H |
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| InChI Key | SQFPKRNUGBRTAR-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 | 8789 |
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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 | 9143 |
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| PDB ID | Not Available |
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| ChEBI ID | 33085 |
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| References |
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| General References | Not Available |
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