GREEN S
Relevant Data
Food Additives Approved by European Union:
General Information
| Synonyms: | CI FOOD GREEN 4, FOOD GREEN S |
| Chemical Names: | SODIUM N[4-[[4-(DIMETHYLAMINO)PHENYL](2-HYDROXY-3,6-DISULFO-1-NAPHTHENYL)- METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-METHYLMETHANAMINIUM |
| CAS number: | 3087-16-9 |
| INS: | 142 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1974 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 18 |
| Specs Code: | R (1984) |
| Comments: | Previous temporary ADI withdrawn |
| Report: | NMRS 54/TRS 557-JECFA 18/17 |
| Tox Monograph: | FAS 6/NMRS 54A-JECFA 18/89 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/34 (METALS LIMITS) (2002), R; FAO JECFA Monographs 1 vol.2/131 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 91525 |
| IUPAC Name | sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-3-hydroxynaphthalene-2,7-disulfonate |
| InChI | InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1 |
| InChI Key | WDPIZEKLJKBSOZ-UHFFFAOYSA-M |
| Canonical SMILES | CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C27H25N2NaO7S2 |
| Wikipedia | acid green 50 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 576.614 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Complexity | 1140.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 O C 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 A C A A A D A y B 2 A Q y x 8 M A A g K g A y R i R H D C A E A h I g A I i B o c b J g I J i L C k Z O E c A h k w B F I 2 A e Q w P A O u A A D g A A Y I A B w A A c A A D B A A A A A A A A A A A = = |
| Topological Polar Surface Area | 158.0 |
| Monoisotopic Mass | 576.1 |
| Exact Mass | 576.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Stilbenes |
| Subclass | Sulfonated stilbenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfonated stilbenes |
| Alternative Parents |
|
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Sulfonated stilbene - Naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - 2-naphthol - Naphthalene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic sodium salt - Organic zwitterion - Organic salt - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. |
From ClassyFire