ChemFOnt: Showing chemical card for C.I. Acid Yellow 17 (CFc000013927)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:27 UTC

Chemfont ID

CFc000013927

Molecule Identification

Common Name

C.I. Acid Yellow 17

Definition

Yellow food colouring; no longer permitted in the EU, USA and Australia.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-dichloro-4-[4,5-dihydro-3-Methyl-5-oxo-4-[[4-sulfophenyl]azo]-1H-pyrazol-1-yl]benzenesulfonic acid, 9ci	HMDB
6359-98-4 (Di-hydrochloride salt)	HMDB
6359-98-4 (DISODIUM salt)	HMDB
Acid leather yellow 2GL	HMDB
Acid yellow 17	HMDB
C.I. 18965	HMDB
C.I. acid yellow 17, (disodium salt)	HMDB
C.I. FOOD yellow 5	HMDB
e 107	HMDB
Yellow 2g	HMDB
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonate	Generator
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulphonate	Generator
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₂Cl₂N₄O₇S₂

Average Molecular Weight

507.325

Monoisotopic Molecular Weight

505.952445552

IUPAC Name

2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonic acid

Traditional Name

2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazol-1-yl}benzenesulfonic acid

CAS Registry Number

25739-65-5

SMILES

CC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+

InChI Key

SWTAMHBAAIVEKW-FMQUCBEESA-N

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
1,4-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen 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: HMDB0032824)
Cytoplasm (HMDB: HMDB0032824)

Source

Exogenous

Exogenous (HMDB: HMDB0032824)

Food

Food (HMDB: HMDB0032824)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032824)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	0.42	ALOGPS
logP	-0.99	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.42 m³·mol⁻¹	ChemAxon
Polarizability	46.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032824

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010800

KNApSAcK ID

Not Available

Chemspider ID

21493743

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 C.I. Acid Yellow 17 (CFc000013927)

MOL for CFc000013927 (C.I. Acid Yellow 17)

3D MOL for CFc000013927 (C.I. Acid Yellow 17)

3D SDF for CFc000013927 (C.I. Acid Yellow 17)

3D-SDF for CFc000013927 (C.I. Acid Yellow 17)

PDB for CFc000013927 (C.I. Acid Yellow 17)

3D PDB for CFc000013927 (C.I. Acid Yellow 17)

SMILES for CFc000013927 (C.I. Acid Yellow 17)

INCHI for CFc000013927 (C.I. Acid Yellow 17)

Structure for CFc000013927 (C.I. Acid Yellow 17)

3D Structure for CFc000013927 (C.I. Acid Yellow 17)