Dimethipin
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Basic Info
| Common Name | Dimethipin(F05977) |
| 2D Structure | |
| FRCD ID | F05977 |
| CAS Number | 55290-64-7 |
| PubChem CID | 41385 |
| Formula | C6H10O4S2 |
| IUPAC Name | 5,6-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide |
| InChI Key | PHVNLLCAQHGNKU-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3 |
| Canonical SMILES | CC1=C(S(=O)(=O)CCS1(=O)=O)C |
| Isomeric SMILES | CC1=C(S(=O)(=O)CCS1(=O)=O)C |
| Synonyms |
DIMETHIPIN
Oxidimethiin
Tetrathiin
Harvade
Oxydimethiin
Tetrathiin (desiccant)
55290-64-7
Caswell No. 472AA
UBI-N 252
UNII-HLV651AHBB
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Sulfones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Sulfone - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.262 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 371 |
| Monoisotopic Mass | 210.002 |
| Exact Mass | 210.002 |
| XLogP | -0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.8850 |
| Human Intestinal Absorption | HIA+ | 0.7500 |
| Caco-2 Permeability | Caco2- | 0.5519 |
| P-glycoprotein Substrate | Non-substrate | 0.5693 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5988 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8301 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4927 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7038 |
| CYP450 2D6 Substrate | Non-substrate | 0.8151 |
| CYP450 3A4 Substrate | Non-substrate | 0.5101 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7586 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7170 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8823 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6167 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9524 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9035 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8870 |
| Non-inhibitor | 0.9026 | |
| AMES Toxicity | Non AMES toxic | 0.5000 |
| Carcinogens | Non-carcinogens | 0.7251 |
| Fish Toxicity | Low FHMT | 0.9176 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5582 |
| Honey Bee Toxicity | High HBT | 0.7018 |
| Biodegradation | Not ready biodegradable | 0.7970 |
| Acute Oral Toxicity | III | 0.7803 |
| Carcinogenicity (Three-class) | Non-required | 0.6519 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2881 | LogS |
| Caco-2 Permeability | 0.7334 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2932 | LD50, mol/kg |
| Fish Toxicity | 1.8996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0299 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| (a) edible peel | 0161000 | European Union | 0.05* | 26/04/2013 | |
| Mace | 0870010 | European Union | 0.1* | 26/04/2013 | |
| Brazil nuts | 0120020 | European Union | 0.1* | 26/04/2013 | |
| Citrus fruits | 0110000 | European Union | 0.05* | 26/04/2013 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.05* | 26/04/2013 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.05* | 26/04/2013 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05* | 26/04/2013 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05* | 26/04/2013 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.05* | 26/04/2013 | |
| Others (2) | 0110990 | European Union | 0.05* | 26/04/2013 | |
| Tree nuts | 0120000 | European Union | 0.1* | 26/04/2013 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.1* | 26/04/2013 | |
| Chestnuts | 0120040 | European Union | 0.1* | 26/04/2013 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.1* | 26/04/2013 | |
| Macadamias | 0120070 | European Union | 0.1* | 26/04/2013 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.1* | 26/04/2013 | |
| Pistachios | 0120100 | European Union | 0.1* | 26/04/2013 | |
| Walnuts | 0120110 | European Union | 0.1* | 26/04/2013 | |
| Others (2) | 0120990 | European Union | 0.1* | 26/04/2013 | |
| Pome fruits | 0130000 | European Union | 0.05* | 26/04/2013 |