Hexakis(2-Methyl-2-Phenylpropyl)Distannoxane
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Basic Info
| Common Name | Hexakis(2-Methyl-2-Phenylpropyl)Distannoxane(F04166) |
| 2D Structure | |
| Description | Miticide for use on fruit and vegetable crops Hexakis(2-methyl-2-phenylpropyl)distannoxane belongs to the family of Cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. |
| FRCD ID | F04166 |
| CAS Number | 13356-08-6 |
| PubChem CID | 16683004 |
| Formula | C60H78OSn2 |
| IUPAC Name | tris(2-methyl-2-phenylpropyl)-tris(2-methyl-2-phenylpropyl)stannyloxystannane |
| InChI Key | HOXINJBQVZWYGZ-UHFFFAOYSA-N |
| InChI | InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;; |
| Canonical SMILES | CC(C)(C[Sn](CC(C)(C)C1=CC=CC=C1)(CC(C)(C)C2=CC=CC=C2)O[Sn](CC(C)(C)C3=CC=CC=C3)(CC(C)(C)C4=CC=CC=C4)CC(C)(C)C5=CC=CC=C5)C6=CC=CC=C6 |
| Isomeric SMILES | CC(C)(C[Sn](CC(C)(C)C1=CC=CC=C1)(CC(C)(C)C2=CC=CC=C2)O[Sn](CC(C)(C)C3=CC=CC=C3)(CC(C)(C)C4=CC=CC=C4)CC(C)(C)C5=CC=CC=C5)C6=CC=CC=C6 |
| Synonyms |
Fenbutatin-oxide
FENBUTATIN OXIDE
13356-08-6
Vendex
Torque
Hexakis
Osdaran
Bendex
Fenbutatin-oxyde
Fenylbutatin oxide
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Trialkyltin - Organic metal salt - Organic oxygen compound - Hydrocarbon derivative - Organic tin salt - Organic salt - Organotin compound - Organometallic compound - Organic post-transition metal moeity - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1052.703 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 20 |
| Complexity | 1070 |
| Monoisotopic Mass | 1054.41 |
| Exact Mass | 1052.409 |
| Formal Charge | 0 |
| Heavy Atom Count | 63 |
| 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+ | 0.9791 |
| Human Intestinal Absorption | HIA+ | 0.8566 |
| Caco-2 Permeability | Caco2+ | 0.5887 |
| P-glycoprotein Substrate | Non-substrate | 0.5114 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5760 |
| Non-inhibitor | 0.8737 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7312 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5983 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7943 |
| CYP450 2D6 Substrate | Non-substrate | 0.8396 |
| CYP450 3A4 Substrate | Substrate | 0.5461 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7817 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7772 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8778 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7186 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8014 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7576 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7378 |
| Non-inhibitor | 0.5190 | |
| AMES Toxicity | Non AMES toxic | 0.8821 |
| Carcinogens | Carcinogens | 0.7183 |
| Fish Toxicity | High FHMT | 0.8865 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9835 |
| Honey Bee Toxicity | High HBT | 0.5624 |
| Biodegradation | Not ready biodegradable | 0.9918 |
| Acute Oral Toxicity | III | 0.7006 |
| Carcinogenicity (Three-class) | Non-required | 0.5018 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8166 | LogS |
| Caco-2 Permeability | 1.2199 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1229 | LD50, mol/kg |
| Fish Toxicity | 0.9046 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9680 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Anise/aniseed | 0810010 | European Union | 0.1* | 07/11/2009 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 07/11/2009 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 07/11/2009 | |
| Chestnuts | 0120040 | European Union | 0.05* | 07/11/2009 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 07/11/2009 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 07/11/2009 | |
| Macadamias | 0120070 | European Union | 0.05* | 07/11/2009 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 07/11/2009 | |
| Pistachios | 0120100 | European Union | 0.05* | 07/11/2009 | |
| Walnuts | 0120110 | European Union | 0.05* | 07/11/2009 | |
| Others (2) | 0120990 | European Union | 0.05* | 07/11/2009 | |
| Pome fruits | 0130000 | European Union | 2 | 07/11/2009 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 2 | 07/11/2009 | |
| Pears (Nashi pears/Oriental pears, Wild pears, Ya pears/Chinese white pears,) | 0130020 | European Union | 2 | 07/11/2009 | |
| Quinces (Chinese quinces, Japanese quinces,) | 0130030 | European Union | 2 | 07/11/2009 | |
| Medlars | 0130040 | European Union | 2 | 07/11/2009 | |
| Loquats/Japanese medlars | 0130050 | European Union | 2 | 07/11/2009 | |
| Others (2) | 0130990 | European Union | 2 | 07/11/2009 | |
| Stone fruits | 0140000 | European Union | 0.05* | 07/11/2009 | |
| Apricots (Japanese apricots/Umes, Nectacots,) | 0140010 | European Union | 0.05* | 07/11/2009 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Detection of Torque Teno Sus Virus in Pork Bile and Liver Sausages. | Food Environ Virol | 2016 Dec | 27294982 |
| Association of age and gender with Torque teno virus detection in stools fromdiarrheic and non-diarrheic people. | J Clin Virol | 2015 Nov | 26401905 |
| Presence, viral load and characterization of Torque teno sus viruses in liver andpork chop samples at retail. | Int J Food Microbiol | 2014 May 16 | 24680858 |
| Presence of Torque teno virus (TTV) in tap water in public schools from Southern Brazil. | Food Environ Virol | 2013 Mar | 23412718 |
| Detection of a porcine boca-like virus in combination with porcine circovirustype 2 genotypes and Torque teno sus virus in pigs from postweaning multisystemicwasting syndrome (PMWS)-affected and non-PMWS-affected farms in archival samples from Great Britain. | Vet Microbiol | 2013 Jun 28 | 23578709 |
| Detection of porcine anelloviruses in pork meat and human faeces. | Virus Res | 2013 Dec 26 | 24091365 |
| Real-time PCR study of the infection dynamics of Torque teno sus viruses innaturally infected pigs from nursery to slaughterhouse. | Vet J | 2013 Aug | 23395348 |
| Snatch-farrowed, porcine-colostrum-deprived (SF-pCD) pigs as a model for swineinfectious disease research. | Can J Vet Res | 2013 Apr | 24082397 |
| Globalisation and global trade influence molecular viral population genetics ofTorque Teno Sus Viruses 1 and 2 in pigs. | Vet Microbiol | 2012 Apr 23 | 22101091 |
| Molecular detection of Torque teno virus in different breeds of swine. | Virol J | 2011 Nov 3 | 22050715 |
| Development of a real-time TaqMan PCR assay for the detection of porcine andbovine Torque teno virus. | J Appl Microbiol | 2010 Jun | 19958424 |
| Short communication: Detection of human Torque teno virus in the milk of waterbuffaloes (Bubalus bubalis). | J Dairy Sci | 2009 Dec | 19923596 |
| Detection of a novel porcine boca-like virus in the background of porcinecircovirus type 2 induced postweaning multisystemic wasting syndrome. | Virus Res | 2009 Dec | 19748534 |
| Unraveling the puzzle of human anellovirus infections by comparison with avianinfections with the chicken anemia virus. | Virus Res | 2008 Oct | 18656506 |
| Molecular detection of bovine and porcine Torque teno virus in plasma and feces. | Vet Microbiol | 2008 Jan 1 | 17723280 |
| Genetic relationship of Torque Teno virus (TTV) between humans and camels inUnited Arab Emirates (UAE). | J Med Virol | 2007 Feb | 17177296 |