FD&C; GREEN NO. 3

General Information

Mainterm	FD&C; GREEN NO. 3
Doc Type	ASP
CAS Reg.No.(or other ID)	2353-45-9
Regnum	74.1203 74.203 74.2203 82.203

From www.fda.gov

Computed Descriptors

2D Structure
CID	16887
IUPAC Name	disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
InChI	InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
InChI Key	RZSYLLSAWYUBPE-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=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C37H34N2Na2O10S3
Wikipedia	Fast Green FCF

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	808.843
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Complexity	1540.0
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 g Q A C A A A D A z B 2 A Q y x 4 M A A g K g A y R i R H D C A E A h I g A I i B g e b J g I J i L C k Z O E c A h k w B H I 2 A e Q w O A O K A A A h A A E A A B Q A A E I A A g A A A A A A A A A A A = =
Topological Polar Surface Area	223.0
Monoisotopic Mass	808.117
Exact Mass	808.117
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	54
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 Aralkylamines Benzenesulfonyl compounds Organic oxides Hydrocarbon derivatives Diphenylmethanes Organooxygen compounds Sulfonyls 1-hydroxy-2-unsubstituted benzenoids Dialkylarylamines Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Organosulfonic acids Azomethines Secondary ketimines Benzylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylbenzamine - Diphenylmethane - Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Organic sulfonic acid or derivatives - Organosulfonic acid - Organosulfonic acid or derivatives - Azomethine - Sulfonyl - Secondary ketimine - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic alkali metal salt - Amine - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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