Tetradifon
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Basic Info
| Common Name | Tetradifon(F06209) |
| 2D Structure | |
| FRCD ID | F06209 |
| CAS Number | 116-29-0 |
| PubChem CID | 8305 |
| Formula | C12H6Cl4O2S |
| IUPAC Name | 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene |
| InChI Key | MLGCXEBRWGEOQX-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H |
| Canonical SMILES | C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl |
| Isomeric SMILES | C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl |
| Synonyms |
TETRADIFON
116-29-0
Tetradichlone
Duphar
Akaritox
Polacaritox
Roztoczol
Roztozol
Tetradiphon
Tetrafidon
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonyl compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonyl group - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 356.038 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 400 |
| Monoisotopic Mass | 353.884 |
| Exact Mass | 355.881 |
| XLogP | 5.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9702 |
| Human Intestinal Absorption | HIA+ | 0.9807 |
| Caco-2 Permeability | Caco2+ | 0.5731 |
| P-glycoprotein Substrate | Non-substrate | 0.8735 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8033 |
| Non-inhibitor | 0.9901 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8391 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6018 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6662 |
| CYP450 2D6 Substrate | Non-substrate | 0.6380 |
| CYP450 3A4 Substrate | Non-substrate | 0.6296 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7484 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7632 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9244 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8704 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5218 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8164 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9522 |
| Non-inhibitor | 0.8870 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5181 |
| Fish Toxicity | High FHMT | 0.9554 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9228 |
| Honey Bee Toxicity | High HBT | 0.6177 |
| Biodegradation | Not ready biodegradable | 0.9391 |
| Acute Oral Toxicity | III | 0.7997 |
| Carcinogenicity (Three-class) | Non-required | 0.7121 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4974 | LogS |
| Caco-2 Permeability | 1.3462 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4674 | LD50, mol/kg |
| Fish Toxicity | 1.1421 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2096 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| 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* | 21/10/2011 | |
| Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,) | 0163020 | European Union | 0.01* | 21/10/2011 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 21/10/2011 | |
| Pumpkins (Butternut squashes, Winter melons/winter gourds/white gourds, Winter squashes/red kuri squashes/marrows (late varieties),) | 0233020 | European Union | 0.01* | 21/10/2011 | |
| Chinese cabbages/pe-tsai (Chinese flat cabbages/tatsoi/tai goo choi, Indian mustards/mustard greens, Komatsuna/mustard spinaches, Mizuna (4), Pak-choi/paksoi, Turnip greens/turnip tops (5), Seakale,) | 0243010 | European Union | 0.01* | 21/10/2011 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.01* | 21/10/2011 | |
| Mustard seeds | 0401080 | European Union | 0.02* | 21/10/2011 | |
| Pumpkin seeds (Watermelon seeds, Other seeds of species of familia Cucurbitaceae, not elsewhere mentioned,) | 0401100 | European Union | 0.02* | 21/10/2011 | |
| 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 | 0.05* | 21/10/2011 | |
| Kiwifruit | Japan | 1ppm | |||
| Japanese Plum(Including Prune) | Japan | 1ppm | |||
| Grapes | Canada | 5mg/kg | |||
| Orange(Including Navel Orange) | Japan | 3ppm | |||
| Other Nuts | Japan | 1ppm | |||
| Walnut | Japan | 1ppm | |||
| Almond | Japan | 1ppm | |||
| Pecan | Japan | 1ppm | |||
| Chestnut | Japan | 1ppm | |||
| Ginkgo Nut | Japan | 1ppm | |||
| Apples | Canada | 5mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Rapid determination of residues of pesticides in honey by µGC-ECD and GC-MS/MS:Method validation and estimation of measurement uncertainty according to documentNo. SANCO/12571/2013. | J Environ Sci Health B | 2016 | 26671720 |
| Glyoxal-Urea-Formaldehyde Molecularly Imprinted Resin as Pipette Tip Solid-Phase Extraction Adsorbent for Selective Screening of Organochlorine Pesticides inSpinach. | J Agric Food Chem | 2015 Nov 4 | 26449689 |
| Removal of chloropyrifos ethyl, tetradifon and chlorothalonil pesticide residues from citrus by using ozone. | J Hazard Mater | 2012 Nov 30 | 23058925 |
| The influence of fining agents on the removal of some pesticides from white wine of Vitis vinifera L. cv. Emir. | Food Chem Toxicol | 2012 Nov | 22939932 |
| Compensation for matrix effects in gas chromatography-tandem mass spectrometryusing a single point standard addition. | J Chromatogr A | 2009 Jun 5 | 19406413 |
| Multiple pesticide analysis in wine by MEKC combined with solid-phasemicroextraction and sample stacking. | Electrophoresis | 2007 Nov | 17957661 |
| MEKC combined with SPE and sample stacking for multiple analysis of pesticides inwater samples at the ng/L level. | Electrophoresis | 2007 Jun | 17476718 |
| Pesticide analysis in rose wines by micellar electrokinetic chromatography. | J Sep Sci | 2007 Dec | 18027361 |
| Pressurised hot water extraction-microporous membrane liquid-liquid extractioncoupled on-line with gas chromatography-mass spectrometry in the analysis ofpesticides in grapes. | Analyst | 2005 Jan | 15614353 |
| Pesticide and plasticizer residues in bergamot essential oils from Calabria(Italy). | Chemosphere | 2004 Aug | 15251292 |
| SBSE-GC-ECD/FPD in the analysis of pesticide residues in Passiflora alataDryander herbal teas. | J Agric Food Chem | 2003 Jan 1 | 12502381 |
| Population dynamics in Daphnia magna as modified by chronic tetradifon stress. | J Environ Sci Health B | 2000 Mar | 10736770 |
| Screening of selected pesticides for inhibition of CYP19 aromatase activity invitro. | Toxicol In Vitro | 2000 Jun | 10806373 |
| Multiresidue determination of 19 fungicides in processed fruits and vegetables bycapillary gas chromatography after gel permeation chromatography. | J AOAC Int | 1999 Sep-Oct | 10513021 |
| Daphnia magna feeding behavior after exposure to tetradifon and recovery fromintoxication. | Ecotoxicol Environ Saf | 1999 Sep | 10499987 |
| Human semen quality in relation to dietary pesticide exposure and organic diet. | Arch Environ Contam Toxicol | 1999 Oct | 10473800 |
| Screening of selected pesticides for oestrogen receptor activation in vitro. | Food Addit Contam | 1999 Dec | 10789375 |
| Evaluation of organophosphorus pesticide residues in citrus fruits from theValencian community (Spain). | J AOAC Int | 1997 Sep-Oct | 9325585 |
| Dissipation and distribution of atrazine, simazine, chlorpyrifos, and tetradifon residues in citrus orchard soil. | Arch Environ Contam Toxicol | 1997 May | 9175498 |
| Optimization of a matrix solid-phase dispersion method for the analysis ofpesticide residues in vegetables. | J Chromatogr A | 1996 Nov 22 | 8997735 |