Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:51:30 UTC |
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Update Date | 2022-03-07 02:53:27 UTC |
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HMDB ID | HMDB0032738 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | C.I. Food Red 6 |
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Description | C.I. Food Red 6 belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on C.I. Food Red 6. |
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Structure | CC1=CC(C)=C(C=C1C)\N=N\C1=C(O)C(=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O InChI=1S/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28)/b21-20+ |
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Synonyms | Value | Source |
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3-Hydroxy-4-[(2,4,5-trimethylphenyl)azo]-2,7-naphthalenedisulfonic acid, 9ci | HMDB | C.I. 16155 | HMDB | FD And C red no. 1 | HMDB | Ponceau 3R | HMDB | 3-Hydroxy-4-[(e)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate | Generator | 3-Hydroxy-4-[(e)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulphonate | Generator | 3-Hydroxy-4-[(e)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulphonic acid | Generator |
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Chemical Formula | C19H18N2O7S2 |
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Average Molecular Weight | 450.485 |
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Monoisotopic Molecular Weight | 450.05554232 |
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IUPAC Name | 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid |
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Traditional Name | 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid |
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CAS Registry Number | 25738-43-6 |
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SMILES | CC1=CC(C)=C(C=C1C)\N=N\C1=C(O)C(=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28)/b21-20+ |
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InChI Key | OQQYJPVCDFFEIV-QZQOTICOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalene sulfonic acids and derivatives |
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Direct Parent | 2-naphthalene sulfonates |
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Alternative Parents | |
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Substituents | - 2-naphthalene sulfonate
- 2-naphthalene sulfonic acid or derivatives
- 2-naphthol
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Monocyclic benzene moiety
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Azo compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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C.I. Food Red 6,1TMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 3968.4 | Semi standard non polar | 33892256 | C.I. Food Red 6,1TMS,isomer #2 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1C | 3852.4 | Semi standard non polar | 33892256 | C.I. Food Red 6,1TMS,isomer #3 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O[Si](C)(C)C)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 3959.9 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 3878.4 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 3894.3 | Standard non polar | 33892256 | C.I. Food Red 6,2TMS,isomer #2 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1C | 3720.0 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TMS,isomer #2 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1C | 3868.9 | Standard non polar | 33892256 | C.I. Food Red 6,2TMS,isomer #3 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O[Si](C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1C | 3709.1 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TMS,isomer #3 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O[Si](C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1C | 3867.6 | Standard non polar | 33892256 | C.I. Food Red 6,3TMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1C | 3708.7 | Semi standard non polar | 33892256 | C.I. Food Red 6,3TMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1C | 3990.2 | Standard non polar | 33892256 | C.I. Food Red 6,1TBDMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 4210.4 | Semi standard non polar | 33892256 | C.I. Food Red 6,1TBDMS,isomer #2 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1C | 4098.8 | Semi standard non polar | 33892256 | C.I. Food Red 6,1TBDMS,isomer #3 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 4192.3 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TBDMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 4303.5 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TBDMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1C | 4399.1 | Standard non polar | 33892256 | C.I. Food Red 6,2TBDMS,isomer #2 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1C | 4191.1 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TBDMS,isomer #2 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1C | 4372.1 | Standard non polar | 33892256 | C.I. Food Red 6,2TBDMS,isomer #3 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1C | 4188.1 | Semi standard non polar | 33892256 | C.I. Food Red 6,2TBDMS,isomer #3 | CC1=CC(C)=C(/N=N/C2=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1C | 4411.5 | Standard non polar | 33892256 | C.I. Food Red 6,3TBDMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1C | 4337.1 | Semi standard non polar | 33892256 | C.I. Food Red 6,3TBDMS,isomer #1 | CC1=CC(C)=C(/N=N/C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1C | 4772.7 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Red 6 GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-1759300000-248bfb18c9d4bb4d52f2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Red 6 GC-MS (1 TMS) - 70eV, Positive | splash10-008c-2605920000-0a77b0a9c6778ad3d74c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Red 6 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Red 6 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 10V, Positive-QTOF | splash10-0uyi-0203900000-183e0bceb9077a99b6a5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 20V, Positive-QTOF | splash10-014i-1319500000-d743cf45c68b660c70dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 40V, Positive-QTOF | splash10-00m0-3963000000-b2814bff6de582c96f84 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 10V, Negative-QTOF | splash10-0002-0203900000-44adca507fbe4fc61f08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 20V, Negative-QTOF | splash10-00ls-2429600000-a6833f888a5a23e51f8a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 40V, Negative-QTOF | splash10-001r-4986000000-e0b4b1df8b9826585cae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 10V, Negative-QTOF | splash10-0002-0000900000-d1270afbdbeb0ccc6210 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 20V, Negative-QTOF | splash10-001j-0805900000-8ec864c2d0e24d4535eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 40V, Negative-QTOF | splash10-001i-3972000000-11d02bd6fc07872e727c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 10V, Positive-QTOF | splash10-0udi-0402900000-94490ffd040b90884c66 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 20V, Positive-QTOF | splash10-014i-0449600000-5a45c18a458d6aa720c3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Red 6 40V, Positive-QTOF | splash10-00dj-1690000000-76f4fcaded38b26a0629 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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