| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:44:45 UTC |
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| Update Date | 2016-11-09 01:09:21 UTC |
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| Accession Number | CHEM004427 |
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| Identification |
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| Common Name | Dibenzo(a,e)fluoranthene |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - Clean Air Act Chemicals
- IARC Carcinogens Group 3
- My Exposome Chemicals
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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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| 2,3,5,6-Dibenzofluoranthene | Kegg | | Dibenzo(a,e)fluoranthene | MeSH |
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| Chemical Formula | C24H14 |
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| Average Molecular Mass | 302.376 g/mol |
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| Monoisotopic Mass | 302.110 g/mol |
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| CAS Registry Number | 5385-75-1 |
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| IUPAC Name | hexacyclo[14.7.1.0²,⁷.0⁸,²⁴.0⁹,¹⁴.0¹⁷,²²]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene |
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| Traditional Name | dibenzo(a,e)fluoranthene |
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| SMILES | C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC4=CC=CC=C4C2=C13 |
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| InChI Identifier | InChI=1S/C24H14/c1-3-9-17-15(7-1)13-22-19-11-5-6-12-20(19)23-18-10-4-2-8-16(18)14-21(17)24(22)23/h1-14H |
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| InChI Key | JHOWUOKQHJHGMU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Phenanthrenes and derivatives |
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| Alternative Parents | |
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| Substituents | - 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-b7c1a6096aac40c7af63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000000-4af8bcf9a4d226b7513c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-1096000000-6b754f3dabb28f230f82 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-9864fd4b3923e77f0191 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-9864fd4b3923e77f0191 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0039000000-252126bbc804632cd358 | 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 21480 |
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| Kegg Compound ID | C19390 |
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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 | Not Available |
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