SULFUR DIOXIDE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | SULFUR DIOXIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7446-09-5 |
| Regnum |
172.892 73.170 182.3862 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1119 |
| IUPAC Name | sulfur dioxide |
| InChI | InChI=1S/O2S/c1-3-2 |
| InChI Key | RAHZWNYVWXNFOC-UHFFFAOYSA-N |
| Canonical SMILES | O=S=O |
| Molecular Formula | SO2 |
| Wikipedia | sulfur dioxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 64.058 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 18.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 35.1 |
| Monoisotopic Mass | 63.962 |
| Exact Mass | 63.962 |
| XLogP3 | None |
| XLogP3-AA | 0.1 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 0.9897 |
| Caco-2 Permeability | Caco2- | 0.5062 |
| P-glycoprotein Substrate | Non-substrate | 0.9191 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9291 |
| Non-inhibitor | 0.9969 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9445 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4289 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8199 |
| CYP450 2D6 Substrate | Non-substrate | 0.8445 |
| CYP450 3A4 Substrate | Non-substrate | 0.7826 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7569 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7626 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7961 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9862 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8904 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8588 |
| Non-inhibitor | 0.9656 | |
| AMES Toxicity | Non AMES toxic | 0.5706 |
| Carcinogens | Carcinogens | 0.6787 |
| Fish Toxicity | Low FHMT | 0.8428 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.8037 |
| Biodegradation | Ready biodegradable | 0.8007 |
| Acute Oral Toxicity | II | 0.4449 |
| Carcinogenicity (Three-class) | Non-required | 0.6371 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6777 | LogS |
| Caco-2 Permeability | 1.0950 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5276 | LD50, mol/kg |
| Fish Toxicity | 1.9674 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0623 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Other non-metal organides |
| Subclass | Other non-metal oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Other non-metal oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Other non-metal oxide - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. |
From ClassyFire