| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:53:35 UTC |
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| Update Date | 2016-11-09 01:15:43 UTC |
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| Accession Number | CHEM018050 |
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| Identification |
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| Common Name | 1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| Bromamine acid, sodium salt | MeSH | | 1-Amino-4-bromo-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid | MeSH | | Bromamine acid | MeSH | | Bromaminic acid | MeSH |
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| Chemical Formula | C14H8BrNO5S |
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| Average Molecular Mass | 382.180 g/mol |
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| Monoisotopic Mass | 380.931 g/mol |
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| CAS Registry Number | 116-81-4 |
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| IUPAC Name | 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
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| Traditional Name | 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid |
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| SMILES | NC1=C(C=C(Br)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21) |
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| InChI Key | QZZSAWGVHXXMID-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 | - 9,10-anthraquinone
- Anthraquinone
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Aryl ketone
- Aryl bromide
- Aryl halide
- Vinylogous amide
- Vinylogous halide
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Ketone
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Amine
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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 | splash10-001i-0009000000-5e43b5face8e42ce74c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-0009000000-c589d3ab4225c9cb789f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-3019000000-c4a25c139ccc5e792393 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0019000000-4f9c2b409d73de40a356 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-0096000000-6299e86b43ddf3953092 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0092000000-8c40901c36e70f11150e | 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 | 22628 |
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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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