Sulfur dioxide
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Basic Info
| FADB-China ID | C0145 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Sulfur dioxide |
| Molecular Chinese Name | 二氧化硫 |
| 2D Structure | |
| CAS Number | 7446-09-5 |
| PubChem CID | 1119 |
| Formula | O2S |
| IUPAC Name | Sulfur dioxide |
| InChI Key | RAHZWNYVWXNFOC-UHFFFAOYSA-N |
| InChI | InChI=1S/O2S/c1-3-2 |
| Canonical SMILES | O=S=O |
| Isomeric SMILES | O=S=O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Sulfur dioxide
Sulphur dioxide
Sulfurous anhydride
7446-09-5
Sulfurous oxide
Fermenicide liquid
Fermenicide powder
Sulfurous acid anhydride
Schwefeldioxid
Sulfur superoxide
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:01 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 64.07 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 18.3 |
| Monoisotopic Mass | 63.96190041 |
| Exact Mass | 63.96190041 |
| XLogP | 0.1 |
| 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 |
ADMET
| 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 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.6777 | LogS |
| Caco-2 Permeability | 1.0950 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5276 | LD50, mol/kg |
| Fish Toxicity | 1.9674 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0623 | pIGC50, ug/L |
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