FD&C; RED NO. 4--PROHIBITED

Relevant Data

Food Additives Approved by WHO:

PONCEAU SX [show]

General Information

Mainterm	FD&C; RED NO. 4--PROHIBITED
Doc Type	BAN
CAS Reg.No.(or other ID)	4548-53-2
Regnum	81.10 81.30 74.1304 74.2304 82.304

From www.fda.gov

Computed Descriptors

2D Structure
CID	9595288
IUPAC Name	disodium;(3E)-3-[(2,4-dimethyl-5-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-1-sulfonate
InChI	InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-15+;;
InChI Key	GRRDBTDTMCTWQZ-ZAWKPCBGSA-L
Canonical SMILES	CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
Molecular Formula	C18H14N2Na2O7S2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	480.417
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Complexity	902.0
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 I A A A A A A A A C B Q A A A H g Q Y A A A A D A y B 2 A A y w Y 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 R g m A A I y Y c Y i M C O m A A C A C A W A A A w A A Q A Q C w A A A A A A A A A A A = =
Topological Polar Surface Area	173.0
Monoisotopic Mass	480.004
Exact Mass	480.004
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	31
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	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	p-Methylbenzenesulfonates
Alternative Parents	Sulfonyls Organic cations Hydrocarbon derivatives Aryl ketones m-Xylenes Organic oxides Hydrazones 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organosulfonic acids Organic sodium salts Naphthalenes Phenylhydrazines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	P-methylbenzenesulfonate - Naphthalene - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - M-xylene - Xylene - Phenylhydrazine - Aryl ketone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Hydrazone - Organic alkali metal salt - Organic sodium salt - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.

From ClassyFire