Record Information |
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Version | 1.0 |
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Creation Date | 2016-11-21 20:30:38 UTC |
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Update Date | 2016-11-21 20:30:38 UTC |
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Accession Number | CHEM055761 |
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Identification |
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Common Name | benzo(e)pyrene |
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Class | Small Molecule |
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Description | An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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1,2-Benzopyrene | ChEBI | 1,2-Benzpyrene | ChEBI | 4,5-Benzopyrene | ChEBI | 4,5-Benzpyrene | ChEBI | 9,10-Benzpyrene | ChEBI | b(e)p | ChEBI | Benzo(e)pyrene | ChEBI | Benzo(L)pyrene | ChEBI | 1,2-benzo(e)Pyrene | MeSH |
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Chemical Formula | C20H12 |
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Average Molecular Mass | 252.309 g/mol |
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Monoisotopic Mass | 252.094 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | pentacyclo[10.6.2.0^{2,7}.0^{8,20}.0^{15,19}]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene |
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Traditional Name | pentacyclo[10.6.2.0^{2,7}.0^{8,20}.0^{15,19}]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene |
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SMILES | C1=CC=C2C(=C1)C1=CC=CC3=C1C1=C2C=CC=C1C=C3 |
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InChI Identifier | InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H |
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InChI Key | TXVHTIQJNYSSKO-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-e-pyrene
- Triphenylene
- 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 | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0090000000-773e0a0b35caced0dc1f | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-1984c6587d2f2d083b5c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-84c643624305c0ba2c7b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-0090000000-16b581d885a86d621255 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-4c4c5b8f68955b2dd585 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-4c4c5b8f68955b2dd585 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-e5765caa2972a81c9af6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-b5f9e841f69a96c6392a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-b5f9e841f69a96c6392a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0090000000-09db28c30dce749384e5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-969da6c938a324fffb4f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-969da6c938a324fffb4f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-969da6c938a324fffb4f | Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0udi-0290000000-f2a420df6056d1b95011 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Benzo(e)pyrene |
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Chemspider ID | 8774 |
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ChEBI ID | 34567 |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | C14435 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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