Ponceau 4R, Cochineal Red A
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Ponceau 4R, Cochineal Red A |
| E No. | E 124 |
| INS. | 124 |
| CAS number | 2611-82-7 |
| Group | No |
From webgate.ec.europa.eu
Authorisation of the use of this additive in Food Additives
The additive is authorised to be used in the following category(ies):
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From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9570119 |
| IUPAC Name | trisodium;(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate |
| InChI | InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-20+;;; |
| InChI Key | IVNZBWNBYXERPK-DZGBHZPSSA-K |
| Canonical SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| Molecular Formula | C20H11N2Na3O10S3 |
| Wikipedia | Ponceau 4R |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 604.461 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 2 |
| Complexity | 1190.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 P D B g A A A A A A A A A A A A A A A A A A A A A A A w Y M E A A A A A A A D B V A A A H g Q Y A A A A D A y B 2 A A w w c B i A A K o A 6 R y Q H D S B E A g A g A Y i B k g Z N g I I D K A l Z G A I A B g m A A I y Y c Y i I C O k A Q A w E A W A A A g C A G A g C w A A A A A A A A A A A = = |
| Topological Polar Surface Area | 238.0 |
| Monoisotopic Mass | 603.927 |
| Exact Mass | 603.927 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 4 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Naphthalene sulfonic acids and derivatives |
| Intermediate Tree Nodes | Naphthalene sulfonates |
| Direct Parent | 1-naphthalene sulfonates |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | 1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenylhydrazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Cyclic ketone - Hydrazone - Organic alkali metal salt - Organic nitrogen compound - Carbonyl group - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
From ClassyFire