ChemFOnt: Showing chemical card for Acid yellow 23 (CFc000020013)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:13 UTC

Chemfont ID

CFc000020013

Molecule Identification

Common Name

Acid yellow 23

Definition

Acid yellow 23 is a colour additive for desserts, candies, preserves, beverages, prepared meats and canned and frozen vegetables. It is a putative food allergen.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1310 Yellow	HMDB
1409 Yellow	HMDB
C.I. acid yellow 23	HMDB
C.I. FOOD yellow 4	HMDB
Dye yellow lake	HMDB
FD And C yellow no. 5	HMDB
FOOD Yellow no. 4	HMDB
Hexacol tartrazine	HMDB
Hidazid tartrazine	HMDB
Hydrazine yellow	HMDB
Lake yellow	HMDB
Tartar yellow FS	HMDB
Tartraphenine	HMDB
Tartrazine	HMDB
Tartrazine lake	HMDB
Tartrazine yellow 5	HMDB
Tartrazol yellow	HMDB
Yellow lake 69	HMDB
Yellow no. 5	HMDB
Trisodium 5-oxido-4-[(e)-2-(4-sulfonatophenyl)diazen-1-yl]-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid	Generator
Trisodium 5-oxido-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylate	Generator
Trisodium 5-oxido-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid	Generator

Chemical Formula

C₁₆H₉N₄Na₃O₉S₂

Average Molecular Weight

534.363

Monoisotopic Molecular Weight

533.950403311

IUPAC Name

trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate

Traditional Name

trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]pyrazole-3-carboxylate

CAS Registry Number

1934-21-0

SMILES

[Na+].[Na+].[Na+].OC1=C(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)C(=NN1C1=CC=C(C=C1)S([O-])(=O)=O)C([O-])=O

InChI Identifier

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;;;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;

InChI Key

YXHBBEQKMVAJOH-GLCFPVLVSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Pyrazole-5-carboxylic acid or derivatives
Pyrazole-3-carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic alkali metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic sodium salt
Organic salt
Organic oxide
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039116)
Cytoplasm (HMDB: HMDB0039116)

Source

Exogenous

Exogenous (HMDB: HMDB0039116)

Food

Food (HMDB: HMDB0039116)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0039116)

Biological role

Nutrient (HMDB: HMDB0039116)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	2.3	ALOGPS
logP	-1.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	-0.98	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	217.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.7 m³·mol⁻¹	ChemAxon
Polarizability	41.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0039116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018625

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acid yellow 23 (CFc000020013)

MOL for CFc000020013 (Acid yellow 23)

3D MOL for CFc000020013 (Acid yellow 23)

3D SDF for CFc000020013 (Acid yellow 23)

3D-SDF for CFc000020013 (Acid yellow 23)

PDB for CFc000020013 (Acid yellow 23)

3D PDB for CFc000020013 (Acid yellow 23)

SMILES for CFc000020013 (Acid yellow 23)

INCHI for CFc000020013 (Acid yellow 23)

Structure for CFc000020013 (Acid yellow 23)

3D Structure for CFc000020013 (Acid yellow 23)