| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:47:22 UTC |
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| Update Date | 2016-11-09 01:14:29 UTC |
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| Accession Number | CHEM011958 |
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| Identification |
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| Common Name | Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1) |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- ToxCast & Tox21 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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| Sodium 3,6-bis(diethylamino)-9-(2,4-disulphonatophenyl)-10-xanthen-10-ylium | Generator | | Acid red | MeSH | | C.I. acid red 52 | MeSH | | Acid red, isoxanthene | MeSH | | Caries check | MeSH | | erio acid red | MeSH | | Kiton red S | MeSH | | Lissamine rhodamine b | MeSH | | Lissamine rhodamine b, sodium salt | MeSH | | Sulforhodamine b | MeSH | | Sulforodamine b | MeSH | | Sulphorhodamine b | MeSH |
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| Chemical Formula | C27H29N2NaO7S2 |
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| Average Molecular Mass | 580.650 g/mol |
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| Monoisotopic Mass | 580.131 g/mol |
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| CAS Registry Number | 3520-42-1 |
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| IUPAC Name | sodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium |
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| Traditional Name | sodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium |
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| SMILES | [Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O |
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| InChI Identifier | InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 |
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| InChI Key | SXQCTESRRZBPHJ-UHFFFAOYSA-M |
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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
- Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Monocyclic benzene moiety
- Benzenoid
- Secondary ketimine
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Heteroaromatic compound
- Tertiary amine
- Oxacycle
- Organic alkali metal salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organosulfur compound
- Organooxygen compound
- Organic zwitterion
- Organic salt
- Organic sodium salt
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-001i-0000390000-b3940de0ed74e67f619c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f92-0000930000-db3f9cc86777ef96a8d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06su-0038900000-dc3ceb362b20515451b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000090000-757bb00f9a4919fceb8f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000290000-d36bd04795f30f3e954a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001u-9000860000-498fcce0b06481137b14 | 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 | 9916275 |
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| Kegg Compound ID | C20348 |
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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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