| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:23 UTC |
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| Update date | 2019-11-26 03:01:23 UTC |
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| Primary ID | FDB006967 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Anthracene |
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| Description | Anthracene, also known as anthrazen or anthracene, sodium salt, ion (1-), is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Anthracene can be found in sorrel, which makes anthracene a potential biomarker for the consumption of this food product. Anthracene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Anthracene is a solid polycyclic aromatic hydrocarbon (PAH) of formula C14H10, consisting of three fused benzene rings. It is a component of coal tar. Anthracene is used in the production of the red dye alizarin and other dyes. Anthracene is colorless but exhibits a blue (400-500 nm peak) fluorescence under ultraviolet radiation . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB). |
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| CAS Number | 120-12-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Anthrazen | ChEBI | | Anthracene, sodium salt, ion (1-) | MeSH | | (2h10)anthracene | biospider | | ACEN | biospider | | Acene | biospider | | Acenes | biospider | | Anthracen | biospider | | Anthracen(german) | biospider | | Anthracene oil | biospider | | Anthracene oil (coal tar fraction) | biospider | | ANTHRACENE- D10 | biospider | | Anthracene, pure | biospider | | Anthracene, scintillator | biospider | | anthracene, sodium salt, ion (1-) | biospider | | Anthracin | biospider | | AZEN | biospider | | Bis-alkylamino anthracene | biospider | | Coal tar pitch volatiles: anthracene | biospider | | Coal tar pitch volatiles:anthracene | biospider | | Green oil | biospider | | P-naphthalene | biospider | | Paranaphthalene | biospider | | Polyacenes | biospider | | Sterilite hop defoliant | biospider | | Tetra Olive N2G | biospider |
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| Predicted Properties | |
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| Chemical Formula | C14H10 |
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| IUPAC name | anthracene |
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| InChI Identifier | InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H |
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| InChI Key | MWPLVEDNUUSJAV-UHFFFAOYSA-N |
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| Isomeric SMILES | C1=CC2=CC3=CC=CC=C3C=C2C=C1 |
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| Average Molecular Weight | 178.2292 |
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| Monoisotopic Molecular Weight | 178.07825032 |
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| Classification |
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| Description | belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Anthracenes |
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| Sub Class | Not Available |
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| Direct Parent | Anthracenes |
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| Alternative Parents | |
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| Substituents | - 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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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | 215.0 oC | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | 4.34e-05 mg/mL at 24 oC | MAY,WE et al. (1983) |
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| Experimental logP | 4.45 | HANSCH,C ET AL. (1995) |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | splash10-004i-0900000000-57a407595d8d4d4f8360 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-57a407595d8d4d4f8360 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-1900000000-7b27938dfa3a7a68eaf4 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-1441cd503a5c1f7bffa7 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-1441cd503a5c1f7bffa7 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0900000000-d151e8f9f566ca0e402f | JSpectraViewer | | MS | Mass Spectrum (Electron Ionization) | splash10-004i-2900000000-675a19db0c1732536f9c | JSpectraViewer | MoNA | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C14315 |
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| Pubchem Compound ID | 8418 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 35298 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | ANTHRACENE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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