FD&C; GREEN NO. 2--PROHIBITED

Relevant Data

Food Additives Approved by WHO:

LIGHT GREEN SF YELLOWISH [show]

General Information

Mainterm	FD&C; GREEN NO. 2--PROHIBITED
Doc Type	BAN
CAS Reg.No.(or other ID)	5141-20-8
Regnum	81.30

From www.fda.gov

Computed Descriptors

2D Structure
CID	21223
IUPAC Name	disodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]benzenesulfonate
InChI	InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
InChI Key	DGOBMKYRQHEFGQ-UHFFFAOYSA-L
Canonical SMILES	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C37H34N2Na2O9S3
Wikipedia	Light Green SF yellowish

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	792.844
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Complexity	1500.0
CACTVS Substructure Key Fingerprint	A A A D c f B / P 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 G C A A A A A A A B V A A A H A Q A A A A A D A j B W A Q y w Y M A A A K g A y R i R H D C A E A h A g A I i B g Y Z J g I I C L A k Z G E I A h g g A D I y A c Q g M A O G A A A g A A A A A A w A A E A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	203.0
Monoisotopic Mass	792.122
Exact Mass	792.122
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	53
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	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylmethylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylbenzamines
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Azomethines Benzenesulfonyl compounds Sulfonyls Hydrocarbon derivatives Diphenylmethanes Organic oxides Dialkylarylamines Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Organosulfonic acids Aralkylamines Secondary ketimines Benzylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylbenzamine - Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Organic alkali metal salt - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

From ClassyFire