IODINE MONOCHLORIDE
General Information
| Mainterm | IODINE MONOCHLORIDE |
| CAS Reg.No.(or other ID) | 7790-99-0 |
| Regnum |
178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24640 |
| IUPAC Name | |
| InChI | InChI=1S/ClI/c1-2 |
| InChI Key | QZRGKCOWNLSUDK-UHFFFAOYSA-N |
| Canonical SMILES | ClI |
| Molecular Formula | ICl |
| Wikipedia | Iodine monochloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.354 |
| 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 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 161.873 |
| Exact Mass | 161.873 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9786 |
| Human Intestinal Absorption | HIA+ | 0.9896 |
| Caco-2 Permeability | Caco2+ | 0.6470 |
| P-glycoprotein Substrate | Non-substrate | 0.9064 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9771 |
| Non-inhibitor | 0.9942 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9186 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4409 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8202 |
| CYP450 2D6 Substrate | Non-substrate | 0.7401 |
| CYP450 3A4 Substrate | Non-substrate | 0.7506 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5513 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7726 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8813 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7573 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8937 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8828 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9213 |
| Non-inhibitor | 0.9688 | |
| AMES Toxicity | Non AMES toxic | 0.7975 |
| Carcinogens | Carcinogens | 0.7924 |
| Fish Toxicity | High FHMT | 0.5987 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7305 |
| Honey Bee Toxicity | High HBT | 0.8293 |
| Biodegradation | Not ready biodegradable | 0.7677 |
| Acute Oral Toxicity | II | 0.4513 |
| Carcinogenicity (Three-class) | Non-required | 0.5828 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0647 | LogS |
| Caco-2 Permeability | 1.5050 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7312 | LD50, mol/kg |
| Fish Toxicity | 0.5962 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4904 | pIGC50, ug/L |
From admetSAR
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