PONCEAU SX
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | CI FOOD RED 1, FD AND C RED No. 4 |
| Chemical Names: | DISODIUM SALT OF 2-(5-SULFO-2,4-XYLYLAZO)-1-NAPHTHOL-4-SULFONIC ACID |
| CAS number: | 4548-53-2 |
| INS: | 125 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1980 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 28 |
| Specs Code: | W |
| Report: | TRS 653-JECFA 24/20 |
| Tox Monograph: | FAS 12-JECFA 21/90 (1977) |
| Specification: | WITHDRAWN (1984) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9595288 |
| IUPAC Name | disodium;(3E)-3-[(2,4-dimethyl-5-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-1-sulfonate |
| InChI | InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-15+;; |
| InChI Key | GRRDBTDTMCTWQZ-ZAWKPCBGSA-L |
| Canonical SMILES | CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+] |
| Molecular Formula | C18H14N2Na2O7S2 |
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 k A g A Y i B k w Z N g I I D K A l Z G A I Q R g m A A I y Y c Y i M C O m A A C A C A W A A A w A A Q A Q C w 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 | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | p-Methylbenzenesulfonates |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | P-methylbenzenesulfonate - Naphthalene - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - M-xylene - Xylene - Phenylhydrazine - Aryl ketone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Hydrazone - Organic alkali metal salt - Organic sodium salt - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position. |
From ClassyFire