Bromine chloride
General Information
| Mainterm | Bromine chloride |
| CAS Reg.No.(or other ID) | 13863-41-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61697 |
| IUPAC Name | |
| InChI | InChI=1S/BrCl/c1-2 |
| InChI Key | CODNYICXDISAEA-UHFFFAOYSA-N |
| Canonical SMILES | ClBr |
| Molecular Formula | BrCl |
| Wikipedia | bromine chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 115.354 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A A A A E E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 113.887 |
| Exact Mass | 113.887 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9802 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.6476 |
| P-glycoprotein Substrate | Non-substrate | 0.9061 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9776 |
| Non-inhibitor | 0.9913 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9085 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5154 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8367 |
| CYP450 2D6 Substrate | Non-substrate | 0.6405 |
| CYP450 3A4 Substrate | Non-substrate | 0.7469 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6079 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7364 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9038 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7278 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9272 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8754 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9362 |
| Non-inhibitor | 0.9649 | |
| AMES Toxicity | Non AMES toxic | 0.5481 |
| Carcinogens | Carcinogens | 0.8038 |
| Fish Toxicity | High FHMT | 0.6300 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9529 |
| Honey Bee Toxicity | High HBT | 0.8345 |
| Biodegradation | Not ready biodegradable | 0.6175 |
| Acute Oral Toxicity | III | 0.7415 |
| Carcinogenicity (Three-class) | Non-required | 0.4388 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4224 | LogS |
| Caco-2 Permeability | 1.5024 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2724 | LD50, mol/kg |
| Fish Toxicity | 0.6652 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1955 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Oral ; inhalation ; dermal |
|---|---|
| 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. |
| 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. |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | None |
| 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. (L625, L626, L627) |
| 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. |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Homogeneous halogens |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homogeneous halogens |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Homogeneous halogen - Inorganic chloride salt - Inorganic salt |
| Description | This compound belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. |
From ClassyFire
Targets
- 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 ]
- 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 ]
- 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
- 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 ]
- 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
- 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 ]
- 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
- 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 ]
- 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 ]
From T3DB