| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:09:34 UTC |
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| Updated at | 2021-01-06 19:06:59 UTC |
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| CannabisDB ID | CDB005918 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Methylbenzopyrene |
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| Description | 1-Methylbenzo(a)pyrene belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. 1-Methylbenzo(a)pyrene is possibly neutral. 1- 1-Methylbenzo(a)pyrene is a methyl derivative of benzo(a)pyrene. Methylbenzo(a)pyrene 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 | | Value | Source |
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| Methylbenzo(a)pyrene | MeSH |
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| Chemical Formula | C21H14 |
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| Average Molecular Weight | 266.34 |
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| Monoisotopic Molecular Weight | 266.1096 |
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| IUPAC Name | 15-methylpentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene |
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| Traditional Name | 15-methylpentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene |
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| CAS Registry Number | 40568-90-9 |
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| SMILES | CC1=CC=C2C=CC3=CC4=CC=CC=C4C4=CC=C1C2=C34 |
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| InChI Identifier | InChI=1S/C21H14/c1-13-6-7-14-8-9-16-12-15-4-2-3-5-18(15)19-11-10-17(13)20(14)21(16)19/h2-12H,1H3 |
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| InChI Key | WMAYPBMLSQKCHA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Pyrenes |
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| Sub Class | Benzopyrenes |
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| Direct Parent | Benzopyrenes |
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| Alternative Parents | |
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| Substituents | - Benzo-a-pyrene
- Chrysene
- Phenanthrene
- Anthracene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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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