ContaminantDB: 4,5-dichloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:24:59 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045544

Identification

Common Name

4,5-dichloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid

Class

Small Molecule

Description

C.I. Pigment Yellow is a fda approved colourant for food contact high density polyethylene and polypropylene resins.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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-[[5-Hydroxy-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid	HMDB
Benzidine yellow ge	HMDB
Benzidine yellow GR	HMDB
C.I. pigment yellow 13	HMDB
C.I. pigment yellow 13 (7ci,8ci)	HMDB
Dainichi benzidine yellow 2GR	HMDB
Diarylide yellow	HMDB
Elkon fast yellow GR	HMDB
Graphtol yellow RGS	HMDB
helio Fast yellow GRF	HMDB
helio Fast yellow GRN	HMDB
Hostaperm yellow GR	HMDB
Irgalite yellow baw	HMDB
Irgalite yellow bawx	HMDB
Irgaplast yellow irs	HMDB
Isol benzidine fast yellow GRX	HMDB
Isol benzidine fast yellow GRX spec	HMDB
Isol benzidine yellow GRX 2548	HMDB
Isol diaryl yellow GRF	HMDB
Kromon yellow GXR	HMDB
Latexol fast yellow JR	HMDB
Light yellow JBR	HMDB
Lionol yellow FG 1310	HMDB
Monolite fast yellow GLV	HMDB
Monolite yellow GL	HMDB
Monolite yellow gla	HMDB
Permanent yellow GR	HMDB
Permanent yellow GR01	HMDB
Pigment lightfast yellow 2Z	HMDB
Pigment yellow 13	HMDB
Pigment yellow MH	HMDB
polymo Yellow GR	HMDB
Recolite fast yellow BLF	HMDB
Recolite fast yellow BLT	HMDB
Rubber fast yellow gra	HMDB
sanyo Light fast benzidine yellow R	HMDB
Segnale light yellow GRX	HMDB
sico Fast yellow D 1355	HMDB
Symuler fast yellow GRF	HMDB
Symuler fast yellow GRTF	HMDB
Tertropigment fast yellow VGR	HMDB
Tertropigment PGR	HMDB
Vulcan fast yellow GR	HMDB
Vulcan fast yellow gra	HMDB
Vulcan fast yellow GRN	HMDB
Vynamon yellow gre	HMDB
Vynamon yellow gres	HMDB
Yellow aamx	HMDB
Yellow toner yb-5	HMDB
Yellow toner yb5	HMDB
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

Chemical Formula

C₁₆H₁₂Cl₂N₄O₇S₂

Average Molecular Mass

507.325 g/mol

Monoisotopic Mass

505.952 g/mol

CAS Registry Number

Not Available

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

Traditional Name

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

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-2290400000-a35d2ed8c068537459fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000290000-6ab96490096ab1f11ec2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0011890000-4956deea4016a4996d94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lfr-1194600000-56a7ef350ce79b68f1e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000290000-4ce7fdd1f169b7052401	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0631950000-0b1ccec58efe9fcc593e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1491000000-48aac2d24b841a2d9745	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0002090000-a5f2126457368a671071	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0051490000-89a4ba33bee182b2a65a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdj-3398100000-737a7a5968a8471c94ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-21cd9f98744c9d4260a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0011190000-76ca17fd7e527f2c475e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9213000000-62d433c7833f4cc2e526	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037803

FooDB ID

FDB016948

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

151896

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

4,5-dichloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid (CHEM045544)

Structure for CHEM045544: 4,5-dichloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]benzenesulfonic acid