SULFURYL CHLORIDE
General Information
| Mainterm | SULFURYL CHLORIDE |
| CAS Reg.No.(or other ID) | 7791-25-5 |
| Regnum |
177.2210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24648 |
| IUPAC Name | sulfuryl dichloride |
| InChI | InChI=1S/Cl2O2S/c1-5(2,3)4 |
| InChI Key | YBBRCQOCSYXUOC-UHFFFAOYSA-N |
| Canonical SMILES | O=S(=O)(Cl)Cl |
| Molecular Formula | SO2Cl2 |
| Wikipedia | sulfuryl chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.958 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 85.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M A B 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 D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 42.5 |
| Monoisotopic Mass | 133.9 |
| Exact Mass | 133.9 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9818 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2- | 0.5634 |
| P-glycoprotein Substrate | Non-substrate | 0.9329 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9231 |
| Non-inhibitor | 0.9945 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9431 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6274 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8069 |
| CYP450 2D6 Substrate | Non-substrate | 0.7750 |
| CYP450 3A4 Substrate | Non-substrate | 0.6802 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5998 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7130 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8789 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6263 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9413 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8706 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8917 |
| Non-inhibitor | 0.9263 | |
| AMES Toxicity | AMES toxic | 0.6968 |
| Carcinogens | Carcinogens | 0.7164 |
| Fish Toxicity | High FHMT | 0.5146 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9537 |
| Honey Bee Toxicity | High HBT | 0.8153 |
| Biodegradation | Ready biodegradable | 0.7879 |
| Acute Oral Toxicity | II | 0.5456 |
| Carcinogenicity (Three-class) | Non-required | 0.6992 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1887 | LogS |
| Caco-2 Permeability | 0.8549 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6609 | LD50, mol/kg |
| Fish Toxicity | 1.7148 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0251 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Halogen organides |
| Subclass | Halogen oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halogen oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Halogen oxide - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. |
From ClassyFire