Record Information |
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Version | 1.0 |
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Creation Date | 2014-10-14 21:20:17 UTC |
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Update Date | 2016-11-09 01:09:15 UTC |
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Accession Number | CHEM003942 |
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Identification |
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Common Name | 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) |
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Class | Small Molecule |
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Description | 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) is a food dye
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) 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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Contaminant Sources | - FooDB Chemicals
- IARC Carcinogens Group 3
- T3DB toxins
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Contaminant Type | - Dye
- Food Additive
- Food Toxin
- Metabolite
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Value | Source |
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Rhodamine b cation | ChEBI | 81-88-9 (CHLORIDE) | HMDB | 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)-xanthylium | HMDB | 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium | HMDB | 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+), 9ci | HMDB | Basazol red 71P | HMDB | Basic rose red | HMDB | Basic violet 10 | HMDB | C.I. 45170 | HMDB | C.I. basic violet 10 | HMDB | C.I. FOOD red 15 | HMDB | C.I. solvent red 49 | HMDB | Calcozine red BX | HMDB | Calcozine rhodamine BXP | HMDB | Cerise toner X 1127 | HMDB | D And C red 19 | HMDB | Eriosin rhodamine b | HMDB | FOOD Red 15 | HMDB | N-[9-(2-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium(1+), 9ci | HMDB | Pilot 578 | HMDB | Rhodamine | HMDB | Rhodamine 610 | HMDB | Rhodamine b monocation | HMDB | Rhodamine b(1+) | HMDB | Rhodamine lake red b | HMDB | Tetraethylrhodamine | HMDB | Rhodamine b | HMDB | Rhodamines | MeSH |
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Chemical Formula | C28H31N2O3 |
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Average Molecular Mass | 443.557 g/mol |
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Monoisotopic Mass | 443.233 g/mol |
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CAS Registry Number | 14899-08-2 |
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IUPAC Name | 9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium |
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Traditional Name | rhodamine B(1+) |
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SMILES | CCN(CC)C1=CC2=C(C=C1)C(C1=CC=CC=C1C(O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC |
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InChI Identifier | InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1 |
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InChI Key | CVAVMIODJQHEEH-UHFFFAOYSA-O |
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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
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Amino acid or derivatives
- Amino acid
- Tertiary amine
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic cation
- 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 | Endogenous |
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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 | The solubility of Rhodamine B in water is ~15 g/L.[8] However, the solubility in acetic acid solution (30 vol.%) is ~400 g/L. (Wikipedia) |
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Predicted Properties | |
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Spectra |
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Spectra | |
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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) | 3, not classifiable as to its carcinogenicity to humans. (2) |
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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 | HMDB0031786 |
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FooDB ID | FDB008459 |
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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 | Rhodamine B |
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Chemspider ID | 6440 |
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ChEBI ID | 52896 |
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PubChem Compound ID | 6695 |
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Kegg Compound ID | Not Available |
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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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