(Acetyloxy)Triphenylstannane
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Basic Info
| Common Name | (Acetyloxy)Triphenylstannane(F04159) |
| 2D Structure | |
| Description | Nonsystemic fungicide (Acetyloxy)triphenylstannane belongs to the family of Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic. |
| FRCD ID | F04159 |
| CAS Number | 900-95-8 |
| PubChem CID | 16682804 |
| Formula | C20H18O2Sn |
| IUPAC Name | triphenylstannyl acetate |
| InChI Key | WDQNIWFZKXZFAY-UHFFFAOYSA-M |
| InChI | InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1 |
| Canonical SMILES | CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 |
| Isomeric SMILES | CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 |
| Synonyms |
Phentinoacetate
Fentin acetate
TRIPHENYLTIN ACETATE
Phentin acetate
900-95-8
Brestan
Acetoxytriphenylstannane
Fentinacetat
Lirostanol
Batasan
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Metal aryl - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organotin compound - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 409.072 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 332 |
| Monoisotopic Mass | 410.033 |
| Exact Mass | 410.033 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9858 |
| Human Intestinal Absorption | HIA+ | 0.9170 |
| Caco-2 Permeability | Caco2+ | 0.7269 |
| P-glycoprotein Substrate | Non-substrate | 0.7656 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9104 |
| Non-inhibitor | 0.9751 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8577 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7599 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7580 |
| CYP450 2D6 Substrate | Non-substrate | 0.9177 |
| CYP450 3A4 Substrate | Non-substrate | 0.6647 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6159 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6778 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9249 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7454 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9111 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6750 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Non-inhibitor | 0.9336 | |
| AMES Toxicity | Non AMES toxic | 0.9302 |
| Carcinogens | Carcinogens | 0.5516 |
| Fish Toxicity | High FHMT | 0.9460 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9674 |
| Honey Bee Toxicity | High HBT | 0.6762 |
| Biodegradation | Not ready biodegradable | 0.6337 |
| Acute Oral Toxicity | III | 0.5829 |
| Carcinogenicity (Three-class) | Non-required | 0.5137 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5077 | LogS |
| Caco-2 Permeability | 1.3325 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2053 | LD50, mol/kg |
| Fish Toxicity | 1.4918 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7945 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Tree Nuts (Shelled Or Unshelled) | Britain | 0.05mg/kg | |||
| Pomegranates | Britain | 0.05mg/kg | |||
| Wild Berries & Wild Fruit | Britain | 0.05mg/kg | |||
| Other Small Fruit & Berries (Other Than Wild) | Britain | 0.05mg/kg | |||
| Other Lettuce & Similar | Britain | 0.05mg/kg | |||
| Other Cucurbits-Edible Peel | Britain | 0.05mg/kg | |||
| Jerusalem Artichokes | Britain | 0.05mg/kg | |||
| Other Cereals Do Not Include Rice | Britain | 0.05mg/kg | |||
| Rice | Britain | 0.05mg/kg | |||
| Millet | Britain | 0.05mg/kg | |||
| Buckwheat | Britain | 0.05mg/kg | |||
| Maize | Britain | 0.05mg/kg | |||
| Triticale | Britain | 0.05mg/kg | |||
| Oats | Britain | 0.05mg/kg | |||
| Sorghum | Britain | 0.05mg/kg | |||
| Barley | Britain | 0.05mg/kg | |||
| Rye | Britain | 0.05mg/kg | |||
| Wheat | Britain | 0.05mg/kg | |||
| Hop | Britain | 0.1mg/kg | |||
| Tea | Britain | 0.1mg/kg |