PONCEAU 2R
General Information
| Synonyms: | CI ACID RED 26, CI FOOD RED 5, D AND C RED No. 5, SCARLET 2R |
| Chemical Names: | MIXTURE OF THE DISODIUM SALTS OF 3-HYDROXY-4-(2,4- AND 2,6-XYLYLAZO)-2,7- NAPHTHALENEDISULFONIC ACID |
| CAS number: | 3761-53-3 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1964 |
| Meeting: | 28 |
| Specs Code: | W |
| Report: | NMRS 38/TRS 309-JECFA 8/23 |
| Specification: | WITHDRAWN (1984) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6364570 |
| IUPAC Name | disodium;(4Z)-4-[(2,4-dimethylphenyl)hydrazinylidene]-3-oxonaphthalene-2,7-disulfonate |
| 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;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-17-;; |
| InChI Key | YLPYFTONSCZUMH-RMBYUSIPSA-L |
| Canonical SMILES | CC1=CC(=C(C=C1)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+] |
| Molecular Formula | C18H14N2Na2O7S2 |
| Wikipedia | Ponceau 2R |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 480.417 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 2 |
| Complexity | 902.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 O 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 I A A A A A A A A C B Q A A A H g Q Y A A A A D A y B 2 A A y w Y 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 L K A l Z G A I A B g m A A I y Y c Y i M C O m A A C g A A S A A A w A A U A A C Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 173.0 |
| Monoisotopic Mass | 480.004 |
| Exact Mass | 480.004 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| 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 | 3 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthalene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - M-xylene - Xylene - Phenylhydrazine - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Cyclic ketone - Organic alkali metal salt - Hydrazone - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic salt - Organic sodium salt - Organic cation - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
From ClassyFire