Tin(IV Oxide
General Information
| Mainterm | Tin(IV Oxide |
| CAS Reg.No.(or other ID) | 18282-10-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 29011 |
| IUPAC Name | dioxotin |
| InChI | InChI=1S/2O.Sn |
| InChI Key | XOLBLPGZBRYERU-UHFFFAOYSA-N |
| Canonical SMILES | O=[Sn]=O |
| Molecular Formula | SnO2 |
| Wikipedia | tin dioxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.708 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 18.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M A A A A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 34.1 |
| Monoisotopic Mass | 151.892 |
| Exact Mass | 151.892 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9822 |
| Human Intestinal Absorption | HIA+ | 0.9700 |
| Caco-2 Permeability | Caco2+ | 0.5575 |
| P-glycoprotein Substrate | Non-substrate | 0.8987 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9576 |
| Non-inhibitor | 0.9944 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9398 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5621 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8435 |
| CYP450 2D6 Substrate | Non-substrate | 0.8840 |
| CYP450 3A4 Substrate | Non-substrate | 0.7890 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8801 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8939 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9349 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9904 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9584 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8649 |
| Non-inhibitor | 0.9777 | |
| AMES Toxicity | Non AMES toxic | 0.5081 |
| Carcinogens | Carcinogens | 0.6822 |
| Fish Toxicity | Low FHMT | 0.8820 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5757 |
| Honey Bee Toxicity | High HBT | 0.7405 |
| Biodegradation | Ready biodegradable | 0.8285 |
| Acute Oral Toxicity | II | 0.6631 |
| Carcinogenicity (Three-class) | Non-required | 0.5346 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4314 | LogS |
| Caco-2 Permeability | 1.1092 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4357 | LD50, mol/kg |
| Fish Toxicity | 1.5244 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5924 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Oral ; inhalation ; dermal |
|---|---|
| Mechanism of Toxicity | Inorganic and organic tin compounds are weak inhibitors of alcohol dehydrogenase. |
| Metabolism | Though tin metal is very poorly absorbed, tin compounds may be absorbed via oral, inhalation, or dermal routes, with organotin compounds being much more readily absorbed than inorganic tin compounds. Tin may enter the bloodstream and bind to hemoglobin, where it is distributed and accumulates mainly in the kidney, liver, lung, and bone. Tin and its metabolites are excreted mainly in the urine and feces. |
| Toxicity Values | LD50: >20 000 mg (Oral, Rat) LD50: >6600 mg (Intraperitoneal, Rat) |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | None |
| Health Effects | Ingestion of large amounts of inorganic tin compounds can cause stomachache, anemia, and liver and kidney problems. (L307, L308) |
| Treatment | EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration. |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Post-transition metal organides |
| Subclass | Post-transition metal oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Post-transition metal oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Post-transition metal oxide - Inorganic tin salt - Inorganic oxide - Inorganic salt |
| Description | This compound belongs to the class of inorganic compounds known as post-transition 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 is a post-transition metal. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Could function in retinol oxidation for the synthesis of retinoic acid, a hormone important for cellular differentiation. Medium-chain (octanol) and aromatic (m-nitrobenzaldehyde) compounds are the best substrates. Ethanol is not a good substrate but at the high ethanol concentrations reached in the digestive tract, it plays a role in the ethanol oxidation and contributes to the first pass ethanol metabolism.
- Gene Name:
- ADH7
- Uniprot ID:
- P40394
- Molecular Weight:
- 41480.985 Da
References
- Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
- Gene Name:
- ADH5
- Uniprot ID:
- P11766
- Molecular Weight:
- 39723.945 Da
References
- Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]
From T3DB