| Record Information |
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| Version | 2.0 |
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| Creation Date | 2009-06-22 16:08:35 UTC |
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| Update Date | 2014-12-24 20:24:37 UTC |
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| Accession Number | T3D1771 |
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| Identification |
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| Common Name | Zirconium(IV) bromide |
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| Class | Small Molecule |
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| Description | Zirconium(IV) bromide is a chemical compound of zirconium and bromine. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (3) |
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| Compound Type | - Amide
- Amine
- Bromide Compound
- Ester
- Ether
- Industrial/Workplace Toxin
- Inorganic Compound
- Organic Compound
- Organofluoride
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Synonym | | Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate |
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| Chemical Formula | C16H19F3N2O4 |
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| Average Molecular Mass | 360.328 g/mol |
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| Monoisotopic Mass | 360.130 g/mol |
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| CAS Registry Number | 1377-25-8 |
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| IUPAC Name | ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate |
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| Traditional Name | ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate |
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| SMILES | CCOC(=O)C(NC(=O)C1=CC=CC=C1)(N1CCOCC1)C(F)(F)F |
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| InChI Identifier | InChI=1S/C16H19F3N2O4/c1-2-25-14(23)15(16(17,18)19,21-8-10-24-11-9-21)20-13(22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,20,22) |
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| InChI Key | InChIKey=BXCXPMIAMBTWPU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Hippuric acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Hippuric acid or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Benzoyl
- Morpholine
- Oxazinane
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Alkyl halide
- Organic oxide
- Alkyl fluoride
- Organic oxygen compound
- Carbonyl group
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen 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 | Exogenous |
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| Cellular Locations | |
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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 | Solid |
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| Appearance | White powder. |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available | | LogP | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-08fr-1097000000-58618c8cc7391e4833d5 | 2016-06-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4j-7495000000-e948fda9e75fd582696e | 2016-06-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-017r-9820000000-62a16e7103178ad2dcb6 | 2016-06-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fr-1019000000-2f89453c3b199a79f535 | 2016-08-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0551-9087000000-2e2d8816133e4233dbc5 | 2016-08-03 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-9450000000-6a1d5efa1bea5c592c43 | 2016-08-03 | View Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Oral (4) ; inhalation (4) ; dermal (4) |
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| Mechanism of Toxicity | Bromine is a powerful oxidizing agent and is able to release oxygen free radicals from the water in mucous membranes. These free radicals are also potent oxidizers and produce tissue damage. In additon, the formation of hydrobromic and bromic acids will result in secondary irritation. The bromide ion is also known to affect the central nervous system, causing bromism. This is believed to be a result of bromide ions substituting for chloride ions in the in actions of neurotransmitters and transport systems, thus affecting numerous synaptic processes. (4, 5, 1) |
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| Metabolism | Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (4) |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Bromine vapour causes irritation and direct damage to the mucous membranes. Elemental bromine also burns the skin. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. This is called bromism and can result in central reactions reaching from somnolence to coma, cachexia, exicosis, loss of reflexes or pathologic reflexes, clonic seizures, tremor, ataxia, loss of neural sensitivity, paresis, papillar edema of the eyes, abnormal speech, cerebral edema, delirium, aggressiveness, and psychoses. (3, 4, 5) |
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| Symptoms | Bromine vapour causes irritation and direct damage to the mucous membranes. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. The bromide ion is a central nervous system depressant producing ataxia, slurred speech, tremor, nausea, vomiting, lethargy, dizziness, visual disturbances, unsteadiness, headaches, impaired memory and concentration, disorientation and hallucinations. This is called bromism. (4, 5) |
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| Treatment | EYES: irrigate opened eyes for several minutes under running water.
INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice.
SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention.
INHALATION: supply fresh air. If required provide artificial respiration. |
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| Normal Concentrations |
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| Not Available |
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| Abnormal 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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| PubChem Compound ID | 389129 |
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| ChEMBL ID | CHEMBL1568128 |
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| ChemSpider ID | 344880 |
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| KEGG ID | Not Available |
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| UniProt ID | Not Available |
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| OMIM ID | |
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| ChEBI ID | Not Available |
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| BioCyc ID | Not Available |
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| CTD ID | Not Available |
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| Stitch ID | Zirconium(IV) bromide |
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| PDB ID | Not Available |
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| ACToR ID | Not Available |
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| Wikipedia Link | 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 | - Ziouzenkova O, Orasanu G, Sharlach M, Akiyama TE, Berger JP, Viereck J, Hamilton JA, Tang G, Dolnikowski GG, Vogel S, Duester G, Plutzky J: Retinaldehyde represses adipogenesis and diet-induced obesity. Nat Med. 2007 Jun;13(6):695-702. Epub 2007 May 27. [17529981 ]
- Golomb, BA (1999). A Review of the Scientific Literature As It Pertains to Gulf War Illnesses. Volume 2: Pyridostigmine Bromide. Washington, DC: RAND.
- Wikipedia. Bromine. Last Updated 9 June 2009. [Link]
- International Programme on Chemical Safety (IPCS) INCHEM (1992). Poison Information Monograph for Bromine. [Link]
- Wikipedia. Potassium bromide. Last Updated 9 June 2009. [Link]
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| Gene Regulation |
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| Up-Regulated Genes | Not Available |
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| Down-Regulated Genes | Not Available |
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