AZORUBINE
Relevant Data
Food Additives Approved by European Union:
General Information
| Synonyms: | CARMOISINE, CI FOOD RED 3 |
| Chemical Names: | DISODIUM 4-HYDROXY-3-(4-SULFONATO-1-NAPHTHYLAZO)-1-NAPHTHALENESULFONATE |
| CAS number: | 3567-69-9 |
| INS: | 122 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1983 |
| ADI: | 0-4 mg/kg bw |
| Meeting: | 27 |
| Specs Code: | R (1984) |
| Report: | TRS 696-JECFA 27/19 |
| Tox Monograph: | FAS 18-JECFA 27/15 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/34 (METALS LIMITS) (2002); FAO JECFA Monographs 1 vol.1/137 |
From apps.who.int
GSFA Provisions for AZORUBINE
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 01.1.4 | Flavoured fluid milk drinks |
150 mg/kg | Note 52 |
| 12.5 | Soups and broths |
50 mg/kg | Note 99 |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6321394 |
| IUPAC Name | disodium;(3E)-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1-sulfonate |
| InChI | InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-17+;; |
| InChI Key | OJNIRNOPCQQNRY-JZFXEGLSSA-L |
| Canonical SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+] |
| Molecular Formula | C20H12N2Na2O7S2 |
| Wikipedia | Carmoisine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 502.423 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 2 |
| Complexity | 965.0 |
| 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 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 k A g A Y i B k w Z N g I I D K A l Z G A I Q B g m A A I y Y c Y i I C O g A Q A w A A W A A A A C A G A A C w A A A A A A A A A A A = = |
| Topological Polar Surface Area | 173.0 |
| Monoisotopic Mass | 501.988 |
| Exact Mass | 501.988 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| 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 | 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 - Aryl ketone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Hydrazone - Organic alkali metal salt - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - 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