Etridiazole
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Basic Info
| Common Name | Etridiazole(F06189) |
| 2D Structure | |
| FRCD ID | F06189 |
| CAS Number | 2593-15-9 |
| PubChem CID | 17432 |
| Formula | C5H5Cl3N2OS |
| IUPAC Name | 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole |
| InChI Key | KQTVWCSONPJJPE-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3 |
| Canonical SMILES | CCOC1=NC(=NS1)C(Cl)(Cl)Cl |
| Isomeric SMILES | CCOC1=NC(=NS1)C(Cl)(Cl)Cl |
| Synonyms |
Echlomezol
Etridiazole
2593-15-9
Echlomezole
Etridiazol
Terracoat
Aaterra
Banrot
Ethazol
Pansoil
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyl aryl ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 247.518 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 154 |
| Monoisotopic Mass | 245.919 |
| Exact Mass | 245.919 |
| XLogP | 2.5 |
| 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+ | 0.9673 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5708 |
| P-glycoprotein Substrate | Non-substrate | 0.7213 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8934 |
| Non-inhibitor | 0.9811 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8765 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6861 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7392 |
| CYP450 2D6 Substrate | Non-substrate | 0.8059 |
| CYP450 3A4 Substrate | Non-substrate | 0.6183 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6683 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5471 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8823 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6246 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9463 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6072 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9664 |
| Non-inhibitor | 0.9015 | |
| AMES Toxicity | Non AMES toxic | 0.5133 |
| Carcinogens | Non-carcinogens | 0.8349 |
| Fish Toxicity | High FHMT | 0.8513 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9727 |
| Honey Bee Toxicity | High HBT | 0.5851 |
| Biodegradation | Not ready biodegradable | 0.9945 |
| Acute Oral Toxicity | III | 0.7783 |
| Carcinogenicity (Three-class) | Non-required | 0.5231 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7136 | LogS |
| Caco-2 Permeability | 1.1910 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3922 | LD50, mol/kg |
| Fish Toxicity | 1.6541 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6241 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Liver | 1014030 | European Union | 0.05* | 20/10/2017 | |
| Citrus fruits | 0110000 | European Union | 0.05* | 20/10/2017 | |
| Fat | 1013020 | European Union | 0.05* | 20/10/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.05* | 20/10/2017 | |
| 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* | 20/10/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05* | 20/10/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05* | 20/10/2017 | |
| 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* | 20/10/2017 | |
| Others (2) | 0110990 | European Union | 0.05* | 20/10/2017 | |
| Tree nuts | 0120000 | European Union | 0.05* | 20/10/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 20/10/2017 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 20/10/2017 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 20/10/2017 | |
| Chestnuts | 0120040 | European Union | 0.05* | 20/10/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 20/10/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 20/10/2017 | |
| Macadamias | 0120070 | European Union | 0.05* | 20/10/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 20/10/2017 | |
| Pistachios | 0120100 | European Union | 0.05* | 20/10/2017 | |
| Walnuts | 0120110 | European Union | 0.05* | 20/10/2017 |