CHLORINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CHLORINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7782-50-5 |
| Regnum |
137.105 137.200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24526 |
| IUPAC Name | molecular chlorine |
| InChI | InChI=1S/Cl2/c1-2 |
| InChI Key | KZBUYRJDOAKODT-UHFFFAOYSA-N |
| Canonical SMILES | ClCl |
| Molecular Formula | Cl2 |
| Wikipedia | dichlorine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 70.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A A A A G 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 A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 69.938 |
| Exact Mass | 69.938 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| 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+ | 0.9820 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.6771 |
| P-glycoprotein Substrate | Non-substrate | 0.9035 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9804 |
| Non-inhibitor | 0.9930 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9138 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4480 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8369 |
| CYP450 2D6 Substrate | Non-substrate | 0.7312 |
| CYP450 3A4 Substrate | Non-substrate | 0.7567 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6260 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7984 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9074 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7749 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9327 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8913 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9362 |
| Non-inhibitor | 0.9691 | |
| AMES Toxicity | Non AMES toxic | 0.8473 |
| Carcinogens | Carcinogens | 0.8184 |
| Fish Toxicity | High FHMT | 0.5963 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7172 |
| Honey Bee Toxicity | High HBT | 0.8371 |
| Biodegradation | Ready biodegradable | 0.5383 |
| Acute Oral Toxicity | III | 0.7876 |
| Carcinogenicity (Three-class) | Non-required | 0.5149 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2870 | LogS |
| Caco-2 Permeability | 1.5376 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1774 | LD50, mol/kg |
| Fish Toxicity | 0.8941 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2249 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Inhalation ; dermal |
|---|---|
| Mechanism of Toxicity | Chlorine is a strong oxidizer that hydrolyzes in water forming hydrochloric and hypochlorous acids. In this form, it can penetrate the cell and form N-chloro-derivatives that can damage cellular integrity. Chlorine reacts with water in the epithelial lining of the upper respiratory airways. The mechanism of toxicity of aqueous chlorine or a hypochlorous acid/sodium hypochlorite is basically the same as that for chlorine gas. However, hypochlorous acid is a stronger oxidant than chlorine gas as reflected by its higher redox potential. Damage to the upper gastrointestinal tract, as may occur following ingestion of sodium hypochlorite bleach, is likely the result of oxidation reactions of hypochlorous acid with a range of biological molecules. |
| Metabolism | Hypochlorous acid reacts with proteins, amino acids, and unsaturated lipids to form chlorinated compounds, whereas the reaction with carbohydrates yields oxidation products. Metabolisation of chlorine results in the production of N-chloramines, tentatively identified as N-chloroalanine, N-chloroglycine, and N-chlorophenylalanine. |
| Toxicity Values | Coughing and vomiting may occur at 30 ppm and lung damage at 60 ppm. About 1000 ppm can be fatal after a few deep breaths of the gas. |
| Lethal Dose | A few deep breaths of chlorine gas at 1000 ppm is usually fatal. |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity (not listed by IARC). |
| Minimum Risk Level | Acute Inhalation: 0.07 ppm (Chlorine gas) Intermediate Inhalation: 0.02 ppm (Chlorine gas) Chronic Inhalation: 0.00005 ppm (Chlorine gas) |
| Health Effects | The principal targets of exposure to chlorine gas are the respiratory airways and the eyes. Exposure to chlorine gas can lead to mild irritation of the nose, eye irritation and headache and throat irritation. Pulmonary edema and hypoxia can follow and further increase capillary permeability. Further complications can lead to pneumonia and even death. The principal targets of exposure to aqueous chlorine are the upper gastrointestinal tract and the skin. Ingestion of chlorine can lead to esophageal and gastric mucosal erosions, perforations at the gastroesophageal junction, and extensive necrosis of adjacent soft tissue. (L245) |
| Treatment | In case of inhalation, move patient to fresh air. Monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Treat bronchospasm with an inhaled beta2 agonist and oral or parenteral corticosteroids. Examine mucous membranes, eyes and skin to be certain that corrosive effects have not occurred. In case of acute lung injury, maintain ventilation and oxygenation and evaluate with frequent arterial blood gas or pulse oximetry monitoring. In case of eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. In case of dermal exposure, remove contaminated clothing and wash exposed area thoroughly with soap and water. |
| 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