FD&C; RED NO. 40

Relevant Data

Food Additives Approved by WHO:

ALLURA RED AC [show]

Food Additives Approved by European Union:

Allura Red AC [show]

General Information

Mainterm	FD&C; RED NO. 40
Doc Type	ASP
CAS Reg.No.(or other ID)	25956-17-6
Regnum	74.1340 74.2340 74.340

From www.fda.gov

Computed Descriptors

2D Structure
CID	5360805
IUPAC Name	disodium;(5Z)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazinylidene]-6-oxonaphthalene-2-sulfonate
InChI	InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-18-;;
InChI Key	POXPUHKJGLHZEM-DJOSVPKASA-L
Canonical SMILES	CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C18H14N2Na2O8S2
Wikipedia	Allura Red AC

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	496.416
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Complexity	906.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 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 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 I y x 4 B i B A K o A 6 R y Q H D S D E A g I g A Y i B k n b N g O J r K E t Z u B M C B k 2 B E I 6 Y e Y y I C O s A Q A x A A U E A B g C A G I A C g g A A A A A A A A A A = =
Topological Polar Surface Area	182.0
Monoisotopic Mass	495.999
Exact Mass	495.999
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	Alkyl aryl ethers Methoxybenzenes Phenoxy compounds Sulfonyls Methoxyanilines Organic cations Hydrocarbon derivatives Toluenes Organic oxides Hydrazones Anisoles 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organosulfonic acids Cyclic ketones Organic sodium salts Phenylhydrazines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Benzenesulfonate - Naphthalene - 1-sulfo,2-unsubstituted aromatic compound - Methoxyaniline - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Methoxybenzene - Phenoxy compound - Phenol ether - Phenylhydrazine - Anisole - Toluene - Alkyl aryl ether - Monocyclic benzene moiety - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Ketone - Cyclic ketone - Organic alkali metal salt - Hydrazone - Ether - Organic salt - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

From ClassyFire