Terbufos
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Basic Info
| Common Name | Terbufos(F06171) |
| 2D Structure | |
| FRCD ID | F06171 |
| CAS Number | 13071-79-9 |
| PubChem CID | 25670 |
| Formula | C9H21O2PS3 |
| IUPAC Name | tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-$l^{5}-phosphane |
| InChI Key | XLNZEKHULJKQBA-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 |
| Canonical SMILES | CCOP(=S)(OCC)SCSC(C)(C)C |
| Isomeric SMILES | CCOP(=S)(OCC)SCSC(C)(C)C |
| Synonyms |
Counter
Counter 15G soil insecticide
TERBUFOS
13071-79-9
Contraven
Aragran
Caswell No. 131A
AC 92100
UNII-M83BN0F8R9
ENT 27920
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic dithiophosphoric acids and derivatives |
| Subclass | Dithiophosphate O-esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithiophosphate O-esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dithiophosphate o-ester - Dithiophosphate s-ester - Dialkylthioether - Sulfenyl compound - Thioether - Organothiophosphorus compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.419 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Complexity | 206 |
| Monoisotopic Mass | 288.044 |
| Exact Mass | 288.044 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9532 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5260 |
| P-glycoprotein Substrate | Non-substrate | 0.7887 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6531 |
| Non-inhibitor | 0.9206 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9205 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5617 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8220 |
| CYP450 2D6 Substrate | Non-substrate | 0.8344 |
| CYP450 3A4 Substrate | Non-substrate | 0.5894 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7956 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7330 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7412 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7246 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8881 |
| Non-inhibitor | 0.9003 | |
| AMES Toxicity | Non AMES toxic | 0.9459 |
| Carcinogens | Carcinogens | 0.7708 |
| Fish Toxicity | High FHMT | 0.9172 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8264 |
| Honey Bee Toxicity | High HBT | 0.9484 |
| Biodegradation | Not ready biodegradable | 0.9665 |
| Acute Oral Toxicity | I | 0.7824 |
| Carcinogenicity (Three-class) | Non-required | 0.6169 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6977 | LogS |
| Caco-2 Permeability | 1.1032 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 5.1746 | LD50, mol/kg |
| Fish Toxicity | 2.0412 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4223 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.01* | 01/09/2008 | |
| Citrus Natsudaidai,Whole | Japan | 0.005ppm | |||
| Cattle,Muscle | Japan | 0.05ppm | |||
| Cacao Beans | Japan | 0.01ppm | |||
| (d) any other parts of the plant (Blond psyllium (seeds, husks), Chamomile (seeds), Cherries (sweet) (stems), China/Jesuit's bark (bark), China/Jesuit's bark (bark), Cocoa (husks), Condurango (bark... | 0639000 | European Union | 0.01* | 01/09/2008 | |
| Lemon | Japan | 0.005ppm | |||
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.01* | 01/09/2008 | |
| Dewberries (Boysenberries, Loganberries, Olallieberries, Salmonberries, Tayberries, Thimbleberries, Youngberries, Other species and hybrids of genus Rubus, not elsewhere mentioned,) | 0153020 | European Union | 0.01* | 01/09/2008 | |
| Raspberries (red and yellow) (Arctic brambles/arctic raspberries/nectar berries, Black raspberries, Korean black raspberries, Korean raspberries, Nectar raspberries, Wineberries/Japanese wineberries,) | 0153030 | European Union | 0.01* | 01/09/2008 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 01/09/2008 | |
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.01* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.01* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 01/09/2008 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Dissipation kinetics of organophosphorus pesticides in milled toasted maize andwheat flour (gofio) during storage. | Food Chem | 2017 Aug 15 | 28372254 |
| Comparative toxicities of organophosphate and pyrethroid insecticides to aquatic macroarthropods. | Chemosphere | 2015 Sep | 25966044 |
| Novel restricted access materials combined to molecularly imprinted polymers for selective solid-phase extraction of organophosphorus pesticides from honey. | Food Chem | 2015 Nov 15 | 25977034 |
| Accelerated biodegradation of selected nematicides in tropical crop soils fromCosta Rica. | Environ Sci Pollut Res Int | 2015 Jan | 25135169 |
| Pepper leaf matrix as a promising analyte protectant prior to the analysis of thermolabile terbufos and its metabolites in pepper using GC-FPD. | Food Chem | 2012 Jul 15 | 25683440 |
| Determination of pesticides and their metabolites in processed cereal samples. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2012 | 22043870 |
| Nucleophilic reactions of phorate and terbufos with reduced sulfur species under anoxic conditions. | J Agric Food Chem | 2007 May 2 | 17417867 |
| [Inhibitory effect of zinc on beta-hexosaminidase release from RBL-2H3 cells bysynthetic chemicals]. | Shokuhin Eiseigaku Zasshi | 2004 Apr | 15272608 |
| Insecticides in Chinese medicinal plants: survey leading to jacaranone, a neurotoxicant and glutathione-reactive quinol. | J Agric Food Chem | 2003 Apr 23 | 12696934 |