Showing Compound C.I. Pigment Yellow (FDB016948)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:45 UTC

Update date

2015-07-20 23:34:14 UTC

Primary ID

FDB016948

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

C.I. Pigment Yellow

Description

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

CAS Number

65212-84-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4,5-Dichloro-2-[(e)-2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonate	Generator
4,5-Dichloro-2-[(e)-2-[3-methyl-5-oxo-1-(3-sulphophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulphonate	Generator
4,5-Dichloro-2-[(e)-2-[3-methyl-5-oxo-1-(3-sulphophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulphonic acid	Generator
4,5-dichloro-2-[[4,5-dihydro-3-Methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid, 9ci	HMDB
4,5-Dichloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid, 9CI	db_source
4,5-dichloro-2-[[5-Hydroxy-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid	HMDB
4,5-Dichloro-2-[[5-hydroxy-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid	db_source
Benzidine yellow ge	HMDB
Benzidine yellow GR	HMDB
Benzidine yellow GR (van)	biospider

Showing 1 to 10 of 73 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0082 g/L	ALOGPS
logP	0.36	ALOGPS
logP	-1.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	166.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.01 m³·mol⁻¹	ChemAxon
Polarizability	45.46 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

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

InChI Identifier

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

InChI Key

UOJXCGAWGJWRNV-FMQUCBEESA-N

Isomeric SMILES

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrazoline
Azo compound
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen 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

Industrial application:

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. Pigment Yellow, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000l-2290400000-a35d2ed8c068537459fa	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000290000-6ab96490096ab1f11ec2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0011890000-4956deea4016a4996d94	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lfr-1194600000-56a7ef350ce79b68f1e6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000290000-4ce7fdd1f169b7052401	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0631950000-0b1ccec58efe9fcc593e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1491000000-48aac2d24b841a2d9745	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0002090000-a5f2126457368a671071	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0051490000-89a4ba33bee182b2a65a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdj-3398100000-737a7a5968a8471c94ff	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-21cd9f98744c9d4260a8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0011190000-76ca17fd7e527f2c475e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9213000000-62d433c7833f4cc2e526	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

151896

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

73462

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37803

CRC / DFC (Dictionary of Food Compounds) ID

KVO81-L:KVO81-L

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

No data available in table

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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. Pigment Yellow (FDB016948)

Structure for FDB016948 (C.I. Pigment Yellow)