C.I. Food Red 5
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CAS Number 3761-53-3
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Catalog Number io-2018
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Classification Azo
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Molecular Weight 480.4000
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SMILES CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
| Size | QTY | Notes | |
|---|---|---|---|
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Ponceau MX can cause cancer according to an independent committee of scientific and health experts.
| 1 | Acid Red 26 |
| 2 | Ponceau xylidine |
| 3 | Ponceau 2R |
| 4 | PONCEAU MX |
| 5 | Xylidine ponceau 2R |
| Molecular Formula | C18H14N2Na2O7S2 |
|---|---|
| Canonical SMILES | CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+] |
| Isomeric SMILES | CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+] |
| Molecular Weight | 480.4000 |
| InChIKey | YJVBLROMQZEFPA-UHFFFAOYSA-L |
| InChI | InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2 |
| XLogP | 0.0000 |
| ExactMass | 480.0038 |
| MonoisotopicMass | 480.0038 |
| TPSA | 176.0000 |
| Complexity | 792.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 9 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 31 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 3 |
| PatentCount | 2105 |
| PatentFamilyCount | 1022 |
| LiteratureCount | 38 |
