Record Information |
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Version | 2.0 |
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Creation Date | 2014-09-11 05:22:05 UTC |
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Update Date | 2014-12-24 20:26:59 UTC |
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Accession Number | T3D4914 |
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Identification |
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Common Name | Fd&c red no. 3 |
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Class | Small Molecule |
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Description | Fd&c red no. 3 is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Fd&c red no. 3 belongs to the family of Xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene ring joined to each other by a pyran ring. |
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Compound Type | - Ester
- Food Additive
- Food Toxin
- Household Toxin
- Metabolite
- Organic Compound
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | 2',4',5',7'-Tetraiodofluorescein disodium salt | 2',4',5',7'-Tetraiodofluorescein, disodium salt | 2',4',5',7'-Tetraiodofluoroescein disodium salt | 2,4,5,7-Tetraiodofluorescein disodium salt | Acid red 51 | Aizen Food Red 3 | Calcocid erythrosine N | Canacert erythrosine BS | Cerven kysela 51 | Cerven potravinarska 14 | Cilefa pink b | D&C Red No. 3 | Disodium 2',4',5',7'-tetraiodofluorescein | Dolkwal erythrosine | Dye FD and C Red No. 3 | Edicol supra erythrosin as | Edicol supra erythrosine a | Erythrosin | Erythrosin b sodium salt | Erythrosin BS | Erythrosin extra bluish | Erythrosine | Erythrosine (indicator) | Erythrosine 3B | Erythrosine b | Erythrosine b (biological stain) | Erythrosine b-fo (biological stain) | Erythrosine bluish | Erythrosine bluish (biological stain) | Erythrosine BS | Erythrosine extra | Erythrosine extra bluish | Erythrosine extra conc. a export | Erythrosine extra pure a | Erythrosine I | Erythrosine k-fo (biological stain) | Erythrosine lake | Erythrosine sodium | Erythrosine TB | Erythrosine TB extra | FD & C red no. 3 | FD and C Red 3 | FDC Red 3 | FDC Red 3 dye | Food Color Red 3 | Food Dye Red 3 | Food Red 14 | Food Red 3 | Hexacert Red No. 3 | Hexacol erythrosine BS | Iodoeosin | LB-Rot 1 | Maple erythrosine | New pink bluish geigy | Red Dye No. 3 | Schultz No. 887 | Sodium erythrosin | Tetraiodofluorescein sodium salt | Tif na | Usacert Red No. 3 |
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Chemical Formula | C20H6I4Na2O5 |
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Average Molecular Mass | 879.856 g/mol |
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Monoisotopic Mass | 879.619 g/mol |
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CAS Registry Number | 16423-68-0 |
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IUPAC Name | disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate |
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Traditional Name | disodium 2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate |
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SMILES | [Na+].[Na+].[O-]C(=O)C1=CC=CC=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C([O-])=C(I)C=C12 |
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InChI Identifier | InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2 |
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InChI Key | InChIKey=IINNWAYUJNWZRM-UHFFFAOYSA-L |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthenes |
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Alternative Parents | |
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Substituents | - Xanthene
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Phenoxide
- Aryl halide
- Aryl iodide
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Carboxylic acid salt
- Cyclic ketone
- Organic metal halide
- Oxacycle
- Organic alkali metal salt
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic sodium salt
- Organic oxide
- Organic oxygen compound
- Organohalogen compound
- Organoiodide
- Organooxygen compound
- Organic salt
- Organic zwitterion
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Exogenous |
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Cellular Locations | |
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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 | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available | LogP | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000000090-0369bc4e46ebf54d858a | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000000090-0fc0480b4c3a2d28f971 | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0079-9000002820-b31a0f4c3302eb1d67fd | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000000090-c6c388e06a7971c72e6e | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000000090-c6c388e06a7971c72e6e | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0000000090-c6c388e06a7971c72e6e | 2017-09-01 | View 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) | No indication of carcinogenicity to humans (not listed by IARC). |
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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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Normal Concentrations |
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| Not Available |
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Abnormal 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 | HMDB32283 |
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PubChem Compound ID | 27872 |
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ChEMBL ID | Not Available |
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ChemSpider ID | 25933 |
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KEGG ID | Not Available |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | Not Available |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | T3D4914.pdf |
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General References | - EAFUS: Everything Added to Food in the United States.
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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