PONCEAU 6R
General Information
| Synonyms: | CI FOOD RED 8, EEC SERIAL No. E126 |
| Chemical Names: | TETRASODIUM SALT OF 1-(4-SULFO-1-NAPHTHYLAZO)-2-NAPHTHOL-3,6,8 TRISULFONIC ACID |
| CAS number: | 5850-44-2 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1977 |
| ADI: | DECISION POSTPONED |
| Meeting: | 28 |
| Specs Code: | W |
| Report: | TRS 617-JECFA 21/20 |
| Tox Monograph: | FAS 6/NMRS 54A-JECFA 18/113 (1974) |
| Specification: | WITHDRAWN (1984) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9570210 |
| IUPAC Name | tetrasodium;(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3,6-trisulfonate |
| InChI | InChI=1S/C20H14N2O13S4.4Na/c23-20-17(39(33,34)35)8-10-7-11(36(24,25)26)9-16(38(30,31)32)18(10)19(20)22-21-14-5-6-15(37(27,28)29)13-4-2-1-3-12(13)14;;;;/h1-9,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4/b22-19-;;;; |
| InChI Key | SFUBBBHFRZPTIM-QNKYWQQSSA-J |
| Canonical SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4C=C(C3=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+] |
| Molecular Formula | C20H10N2Na4O13S4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 706.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 2 |
| Complexity | 1440.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 P D B w 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 | 304.0 |
| Monoisotopic Mass | 705.866 |
| Exact Mass | 705.866 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| 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 | 5 |
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