| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:14:59 UTC |
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| Update Date | 2016-11-09 01:15:20 UTC |
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| Accession Number | CHEM016106 |
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| Identification |
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| Common Name | Disperse Blue 1 |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - IARC Carcinogens Group 2B
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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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| 1,4,5,8-Tetraamino-9,10-anthracenedione | Kegg | | Oracet blue | MeSH | | 1,4,5,8-Tetraaminoanthracene-9,10-dione | MeSH | | C.I. disperse blue 1 | MeSH |
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| Chemical Formula | C14H12N4O2 |
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| Average Molecular Mass | 268.276 g/mol |
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| Monoisotopic Mass | 268.096 g/mol |
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| CAS Registry Number | 2475-45-8 |
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| IUPAC Name | 1,4,5,8-tetraamino-9,10-dihydroanthracene-9,10-dione |
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| Traditional Name | 1,4,5,8-tetraaminoanthracene-9,10-dione |
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| SMILES | NC1=C2C(=O)C3=C(N)C=CC(N)=C3C(=O)C2=C(N)C=C1 |
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| InChI Identifier | InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2 |
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| InChI Key | JSFUMBWFPQSADC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Anthracenes |
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| Sub Class | Anthraquinones |
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| Direct Parent | Anthraquinones |
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| Alternative Parents | |
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| Substituents | - Anthraquinone
- 9,10-anthraquinone
- Aryl ketone
- Vinylogous amide
- Ketone
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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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 | splash10-0gb9-0090000000-9a9f652a51443efbb7aa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-0090000000-0e3d134d416a38bf1470 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-4290000000-73394cf9feefe0ccf54a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-7ca15ace71ded0e885e9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-24ebb9b31ee3b4134a03 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0690000000-693a53f9bbf3760c3b90 | 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 | 17190 |
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| Kegg Compound ID | C19236 |
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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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