CHLORINE DIOXIDE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | CHLORINE DIOXIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 10049-04-4 |
| Regnum |
178.1010 137.105 137.200 173.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24870 |
| IUPAC Name | |
| InChI | InChI=1S/ClO2/c2-1-3 |
| InChI Key | OSVXSBDYLRYLIG-UHFFFAOYSA-N |
| Canonical SMILES | O=Cl[O] |
| Molecular Formula | ClO2 |
| Wikipedia | chlorine dioxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 67.448 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 7.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M A A 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 A = = |
| Topological Polar Surface Area | 18.1 |
| Monoisotopic Mass | 66.959 |
| Exact Mass | 66.959 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9767 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.5826 |
| P-glycoprotein Substrate | Non-substrate | 0.9193 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9744 |
| Non-inhibitor | 0.9965 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9379 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5683 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8012 |
| CYP450 2D6 Substrate | Non-substrate | 0.8464 |
| CYP450 3A4 Substrate | Non-substrate | 0.7352 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6419 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8163 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8961 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7691 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9711 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9368 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8773 |
| Non-inhibitor | 0.9733 | |
| AMES Toxicity | AMES toxic | 0.5381 |
| Carcinogens | Carcinogens | 0.8027 |
| Fish Toxicity | Low FHMT | 0.8890 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8180 |
| Honey Bee Toxicity | High HBT | 0.8171 |
| Biodegradation | Ready biodegradable | 0.8899 |
| Acute Oral Toxicity | II | 0.4736 |
| Carcinogenicity (Three-class) | Non-required | 0.5049 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5729 | LogS |
| Caco-2 Permeability | 1.3318 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5526 | LD50, mol/kg |
| Fish Toxicity | 1.2573 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1405 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Non-metal oxoanionic compounds |
| Subclass | Non-metal chlorites |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Non-metal chlorites |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Non-metal chlorite - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as non-metal chlorites. These are inorganic non-metallic compounds containing a chlorite as its largest oxoanion. |
From ClassyFire