Showing Compound C.I. Acid Yellow 17 (FDB010800)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:18 UTC

Update date

2015-07-20 22:35:32 UTC

Primary ID

FDB010800

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

C.I. Acid Yellow 17

Description

C.I. Acid Yellow 17 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. Based on a literature review very few articles have been published on C.I. Acid Yellow 17.

CAS Number

25739-65-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,5-dichloro-4-[4,5-dihydro-3-Methyl-5-oxo-4-[[4-sulfophenyl]azo]-1H-pyrazol-1-yl]benzenesulfonic acid, 9ci	HMDB
2,5-Dichloro-4-[4,5-dihydro-3-methyl-5-oxo-4-[[4-sulfophenyl]azo]-1H-pyrazol-1-yl]benzenesulfonic acid, 9CI	db_source
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
6359-98-4 (Di-hydrochloride salt)	HMDB
6359-98-4 (di-hydrochloride salt)	biospider
6359-98-4 (DISODIUM salt)	HMDB
6359-98-4 (DISODIUM SALT)	biospider
Acid leather yellow 2GL	HMDB

Showing 1 to 10 of 22 entries

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

Chemical Formula

C16H12Cl2N4O7S2

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

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

Isomeric 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

Average Molecular Weight

507.325

Monoisotopic Molecular Weight

505.952445552

Classification

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

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 37.88%; H 2.38%; Cl 13.98%; N 11.04%; O 22.08%; S 12.64%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	C.I. Acid Yellow 17, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-4922800000-005cfbc30842d09cefc6	Spectrum
Predicted GC-MS	C.I. Acid Yellow 17, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-3912720000-1065312edcf14df8ac05	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000290000-33ddec4acaa413cd09de	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0010490000-3715fff6c67162a8fe46	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-3319400000-9b59ce698d103c842876	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-847997e047ed88a4ada7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0010390000-527c5f93802655266dc8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1390000000-e11d7122cbded48c7ca1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-21cd9f98744c9d4260a8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0100290000-4396144e87dda55bc566	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-8942000000-f253c29cf3ac0a0396bf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000190000-fd143b28fbc41ccbc05c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0001490000-45bf6ab3c34c23534e42	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfv-0159500000-9d3b03b68ed0aa93cacf	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21493743

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

22843

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32824

CRC / DFC (Dictionary of Food Compounds) ID

FOP40-D:FOP40-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound C.I. Acid Yellow 17 (FDB010800)

Structure for FDB010800 (C.I. Acid Yellow 17)