CHLORITE
General Information
| Mainterm | CHLORITE |
| CAS Reg.No.(or other ID) | 14998-27-7 |
| Regnum |
178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 197148 |
| IUPAC Name | chlorite |
| InChI | InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1 |
| InChI Key | QBWCMBCROVPCKQ-UHFFFAOYSA-M |
| Canonical SMILES | [O-]Cl=O |
| Molecular Formula | ClO2- |
| Wikipedia | chlorite ion |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 67.448 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| 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 | 40.1 |
| Monoisotopic Mass | 66.959 |
| Exact Mass | 66.959 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | -1 |
| 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+ | 0.9744 |
| Human Intestinal Absorption | HIA+ | 0.9465 |
| Caco-2 Permeability | Caco2+ | 0.5653 |
| P-glycoprotein Substrate | Non-substrate | 0.9207 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9830 |
| Non-inhibitor | 0.9964 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9427 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5612 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8012 |
| CYP450 2D6 Substrate | Non-substrate | 0.8413 |
| CYP450 3A4 Substrate | Non-substrate | 0.7298 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6448 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8042 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8782 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7642 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9684 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9456 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8570 |
| Non-inhibitor | 0.9698 | |
| AMES Toxicity | Non AMES toxic | 0.5392 |
| Carcinogens | Carcinogens | 0.7793 |
| Fish Toxicity | Low FHMT | 0.8822 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7211 |
| Honey Bee Toxicity | High HBT | 0.7930 |
| Biodegradation | Ready biodegradable | 0.9639 |
| Acute Oral Toxicity | II | 0.4395 |
| Carcinogenicity (Three-class) | Non-required | 0.5218 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6816 | LogS |
| Caco-2 Permeability | 1.2840 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5655 | LD50, mol/kg |
| Fish Toxicity | 1.2746 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0593 | 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