BIS(TRIOCTYLTIN) OXIDE
General Information
| Mainterm | BIS(TRIOCTYLTIN) OXIDE |
| CAS Reg.No.(or other ID) | 2787-93-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16682969 |
| IUPAC Name | trioctyl(trioctylstannyloxy)stannane |
| InChI | InChI=1S/6C8H17.O.2Sn/c6*1-3-5-7-8-6-4-2;;;/h6*1,3-8H2,2H3;;; |
| InChI Key | XATCWUIVPWOLDP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)O[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC |
| Molecular Formula | C48H102OSn2 |
| Wikipedia | bis(trioctyltin) oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 932.763 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 44 |
| Complexity | 516.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 I 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 G A A A A A A A C A C 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 I A A A A A A A A A A A A A A A E A g I A A A A A A A A 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 | 9.2 |
| Monoisotopic Mass | 934.597 |
| Exact Mass | 932.597 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 51 |
| 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+ | 0.9853 |
| Human Intestinal Absorption | HIA+ | 0.6538 |
| Caco-2 Permeability | Caco2+ | 0.5841 |
| P-glycoprotein Substrate | Non-substrate | 0.5480 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8043 |
| Non-inhibitor | 0.9373 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8572 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4379 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8463 |
| CYP450 2D6 Substrate | Non-substrate | 0.8132 |
| CYP450 3A4 Substrate | Non-substrate | 0.5729 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7693 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8670 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9175 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8437 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9515 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9413 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6132 |
| Non-inhibitor | 0.6151 | |
| AMES Toxicity | Non AMES toxic | 0.8723 |
| Carcinogens | Carcinogens | 0.8055 |
| Fish Toxicity | High FHMT | 0.5753 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9137 |
| Honey Bee Toxicity | High HBT | 0.6804 |
| Biodegradation | Not ready biodegradable | 0.8654 |
| Acute Oral Toxicity | III | 0.5817 |
| Carcinogenicity (Three-class) | Non-required | 0.5995 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3093 | LogS |
| Caco-2 Permeability | 0.8407 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0343 | LD50, mol/kg |
| Fish Toxicity | 0.9565 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2808 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organometallic compounds |
| Class | Organo-post-transition metal compounds |
| Subclass | Organotin compounds |
| Intermediate Tree Nodes | Triorganotin compounds |
| Direct Parent | Trialkyltins |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Trialkyltin - Organic metal salt - Organic oxygen compound - Hydrocarbon derivative - Organic tin salt - Organic salt - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkyltins. These are triorganotin compounds where the tin atom is linked to exactly three alkyl groups. |
From ClassyFire