| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:05:57 UTC |
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| Update Date | 2016-11-09 01:09:36 UTC |
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| Accession Number | CHEM005736 |
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| Identification |
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| Common Name | FD&C YELLOW NO. 5, ALUMINUM LAKE |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- HPV EPA Chemicals
- STOFF IDENT Compounds
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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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| Vat yellow 1 | MeSH | | C. i. vat yellow 1 | MeSH |
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| Chemical Formula | C28H12N2O2 |
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| Average Molecular Mass | 408.416 g/mol |
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| Monoisotopic Mass | 408.090 g/mol |
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| CAS Registry Number | 12225-21-7 |
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| IUPAC Name | 16,30-diazaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione |
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| Traditional Name | 16,30-diazaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione |
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| SMILES | O=C1C2=CC=CC=C2C2=NC3=C4C5=C(C=CC1=C25)N=C1C2=CC=CC=C2C(=O)C(C=C3)=C41 |
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| InChI Identifier | InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H |
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| InChI Key | KJPJZBYFYBYKPK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzacridines. These are organic heterocyclic compounds with a structure characterized by a benzene ring fused to an acridine ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Benzoquinolines |
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| Direct Parent | Benzacridines |
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| Alternative Parents | |
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| Substituents | - Benz-a-acridine
- Benz-c-acridine
- Anthracene
- Phenanthridine
- Diazanaphthalene
- Isoquinoline
- Naphthyridine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000900000-eb4c223c09aa2191ace4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000900000-a1eb4108af9321bcb5cb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-4002900000-b21d8ce5beea78bfbe60 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-17f44357e020c3846d4d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-17f44357e020c3846d4d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0003900000-3b731129de646b63752e | 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 | Not Available |
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| FooDB ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 68059 |
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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 | Not Available |
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