T3DB: Zirconium(IV) bromide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Gene Regulation Targets (6)XML

Targets (6)

Record Information

Version

2.0

Creation Date

2009-06-22 16:08:35 UTC

Update Date

2014-12-24 20:24:37 UTC

Accession Number

T3D1771

Identification

Common Name

Zirconium(IV) bromide

Class

Small Molecule

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)

Compound Type

Amide
Amine
Bromide Compound
Ester
Ether
Industrial/Workplace Toxin
Inorganic Compound
Organic Compound
Organofluoride
Synthetic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym
Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate

Chemical Formula

C₁₆H₁₉F₃N₂O₄

Average Molecular Mass

360.328 g/mol

Monoisotopic Mass

360.130 g/mol

CAS Registry Number

1377-25-8

IUPAC Name

ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate

Traditional Name

ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate

SMILES

CCOC(=O)C(NC(=O)C1=CC=CC=C1)(N1CCOCC1)C(F)(F)F

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)

InChI Key

InChIKey=BXCXPMIAMBTWPU-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available
LogP	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.39	ALOGPS
logP	2.65	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.17 m³·mol⁻¹	ChemAxon
Polarizability	32.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
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

Toxicity Profile

Route of Exposure

Oral (4) ; inhalation (4) ; dermal (4)

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)

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)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

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)

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)

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.

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

PubChem Compound ID

389129

ChEMBL ID

CHEMBL1568128

ChemSpider ID

344880

KEGG ID

Not Available

UniProt ID

Not Available

OMIM ID

ChEBI ID

Not Available

BioCyc ID

Not Available

CTD ID

Not Available

Stitch ID

Zirconium(IV) bromide

PDB ID

Not Available

ACToR ID

Not Available

Wikipedia Link

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

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]

Gene Regulation

Up-Regulated Genes

Not Available

Down-Regulated Genes

Not Available

Targets

Target Details

1. Chloride channel protein 1

General Function:: Voltage-gated chloride channel activity
Specific Function:: Voltage-gated chloride channel. Chloride channels have several functions including the regulation of cell volume; membrane potential stabilization, signal transduction and transepithelial transport.
Gene Name:: CLCN1
Uniprot ID:: P35523
Molecular Weight:: 108625.435 Da

References

Simchowitz L: Interactions of bromide, iodide, and fluoride with the pathways of chloride transport and diffusion in human neutrophils. J Gen Physiol. 1988 Jun;91(6):835-60. [3047312 ]
Pusch M, Jordt SE, Stein V, Jentsch TJ: Chloride dependence of hyperpolarization-activated chloride channel gates. J Physiol. 1999 Mar 1;515 ( Pt 2):341-53. [10050002 ]

Target Details

2. Chloride channel protein ClC-Ka

General Function:: Voltage-gated chloride channel activity
Specific Function:: Voltage-gated chloride channel. Chloride channels have several functions including the regulation of cell volume; membrane potential stabilization, signal transduction and transepithelial transport. May be important in urinary concentrating mechanisms.
Gene Name:: CLCNKA
Uniprot ID:: P51800
Molecular Weight:: 75284.08 Da

References

Simchowitz L: Interactions of bromide, iodide, and fluoride with the pathways of chloride transport and diffusion in human neutrophils. J Gen Physiol. 1988 Jun;91(6):835-60. [3047312 ]
Pusch M, Jordt SE, Stein V, Jentsch TJ: Chloride dependence of hyperpolarization-activated chloride channel gates. J Physiol. 1999 Mar 1;515 ( Pt 2):341-53. [10050002 ]

Target Details

3. Chloride channel protein ClC-Kb

General Function:: Voltage-gated chloride channel activity
Specific Function:: Voltage-gated chloride channel. Chloride channels have several functions including the regulation of cell volume; membrane potential stabilization, signal transduction and transepithelial transport. May be important in urinary concentrating mechanisms.
Gene Name:: CLCNKB
Uniprot ID:: P51801
Molecular Weight:: 75445.3 Da

References

Simchowitz L: Interactions of bromide, iodide, and fluoride with the pathways of chloride transport and diffusion in human neutrophils. J Gen Physiol. 1988 Jun;91(6):835-60. [3047312 ]
Pusch M, Jordt SE, Stein V, Jentsch TJ: Chloride dependence of hyperpolarization-activated chloride channel gates. J Physiol. 1999 Mar 1;515 ( Pt 2):341-53. [10050002 ]

Target Details

4. Gamma-aminobutyric acid receptor subunit alpha-1

General Function:: Inhibitory extracellular ligand-gated ion channel activity
Specific Function:: Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine. Functions as receptor for diazepines and various anesthetics, such as pentobarbital; these are bound at a separate allosteric effector binding site. Functions as ligand-gated chloride channel (By similarity).
Gene Name:: GABRA1
Uniprot ID:: P14867
Molecular Weight:: 51801.395 Da

References

Suzuki S, Kawakami K, Nakamura F, Nishimura S, Yagi K, Seino M: Bromide, in the therapeutic concentration, enhances GABA-activated currents in cultured neurons of rat cerebral cortex. Epilepsy Res. 1994 Oct;19(2):89-97. [7843172 ]

Target Details

5. Gamma-aminobutyric acid receptor subunit beta-3

General Function:: Gaba-gated chloride ion channel activity
Specific Function:: Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine. Functions as receptor for diazepines and various anesthetics, such as pentobarbital; these are bound at a separate allosteric effector binding site. Functions as ligand-gated chloride channel.
Gene Name:: GABRB3
Uniprot ID:: P28472
Molecular Weight:: 54115.04 Da

References

Suzuki S, Kawakami K, Nakamura F, Nishimura S, Yagi K, Seino M: Bromide, in the therapeutic concentration, enhances GABA-activated currents in cultured neurons of rat cerebral cortex. Epilepsy Res. 1994 Oct;19(2):89-97. [7843172 ]

Target Details

6. Gamma-aminobutyric acid receptor subunit gamma-2

General Function:: Inhibitory extracellular ligand-gated ion channel activity
Specific Function:: Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine. Functions as receptor for diazepines and various anesthetics, such as pentobarbital; these are bound at a separate allosteric effector binding site. Functions as ligand-gated chloride channel.
Gene Name:: GABRG2
Uniprot ID:: P18507
Molecular Weight:: 54161.78 Da

References

Suzuki S, Kawakami K, Nakamura F, Nishimura S, Yagi K, Seino M: Bromide, in the therapeutic concentration, enhances GABA-activated currents in cultured neurons of rat cerebral cortex. Epilepsy Res. 1994 Oct;19(2):89-97. [7843172 ]

Zirconium(IV) bromide (T3D1771)

Structure for T3D1771: Zirconium(IV) bromide

Targets

References

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