FD&C; YELLOW NO. 5

Relevant Data

Food Additives Approved by WHO:

TARTRAZINE [show]

Food Additives Approved by European Union:

Tartrazine [show]

General Information

Mainterm	FD&C; YELLOW NO. 5
Doc Type	ASP
CAS Reg.No.(or other ID)	1934-21-0
Regnum	176.170 178.1010 178.3297 74.1705 74.2705 74.705 82.705

From www.fda.gov

Computed Descriptors

2D Structure
CID	164825
IUPAC Name	trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
InChI	InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
InChI Key	UJMBCXLDXJUMFB-UHFFFAOYSA-K
Canonical SMILES	C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Molecular Formula	C16H9N4Na3O9S2
Wikipedia	tartrazine

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	534.356
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Complexity	949.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 v D B g A A A A A A A A A A A A A A A A A Q A A A A A w Y A A A A A A A A A A B Q A A A H g Q I A A A A C C j B 0 A Q w y Y I A A A K q A S X y W H T S B E A h A g A a i B m w Z I g I Y D r A k Z G U I A h m j A D I y A c 3 A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	229.0
Monoisotopic Mass	533.95
Exact Mass	533.95
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Alpha amino acids and derivatives
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Pyrazolones Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organic cations Organosulfonic acids Carboxylic acid salts Carbonyl compounds Azacyclic compounds Azo compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alpha-amino acid or derivatives - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Pyrazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Carboxylic acid salt - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic sodium salt - Hydrocarbon derivative - Organic salt - Carbonyl group - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

From ClassyFire