Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:30:35 UTC |
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Update Date | 2016-11-09 01:19:13 UTC |
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Accession Number | CHEM031249 |
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Identification |
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Common Name | C.I. Pigment Yellow |
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Class | Small Molecule |
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Description | C.I. Pigment Yellow is a fda approved colourant for food contact high density polyethylene and polypropylene resins. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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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 |
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Chemical Formula | C16H12Cl2N4O7S2 |
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Average Molecular Mass | 507.325 g/mol |
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Monoisotopic Mass | 505.952 g/mol |
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CAS Registry Number | 65212-84-2 |
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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 |
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Traditional Name | 4,5-dichloro-2-[(E)-2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazen-1-yl]benzenesulfonic acid |
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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 |
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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+ |
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InChI Key | UOJXCGAWGJWRNV-FMQUCBEESA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acids and derivatives |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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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 |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0037803 |
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FooDB ID | FDB016948 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 151896 |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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