Diafenthiuron
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Basic Info
| Common Name | Diafenthiuron(F06219) |
| 2D Structure | |
| FRCD ID | F06219 |
| CAS Number | 80060-09-9 |
| PubChem CID | 3034380 |
| Formula | C23H32N2OS |
| IUPAC Name | 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea |
| InChI Key | WOWBFOBYOAGEEA-UHFFFAOYSA-N |
| InChI | InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) |
| Canonical SMILES | CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2 |
| Isomeric SMILES | CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2 |
| Synonyms |
Diafenthiuron
80060-09-9
Polo
Pegasus (pesticide)
Diafenthiuron [ISO]
Pegasus
CGA 106630
UNII-22W5MDB01G
1-tert-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea
3-(2,6-Diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Isothiourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 384.582 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 448 |
| Monoisotopic Mass | 384.224 |
| Exact Mass | 384.224 |
| XLogP | 6 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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+ | 0.7907 |
| Human Intestinal Absorption | HIA+ | 0.9577 |
| Caco-2 Permeability | Caco2+ | 0.5245 |
| P-glycoprotein Substrate | Non-substrate | 0.6381 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5572 |
| Non-inhibitor | 0.8920 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8697 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6470 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6335 |
| CYP450 2D6 Substrate | Non-substrate | 0.6660 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7836 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8109 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9288 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9451 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5653 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9452 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9390 |
| Non-inhibitor | 0.6721 | |
| AMES Toxicity | Non AMES toxic | 0.8293 |
| Carcinogens | Non-carcinogens | 0.7491 |
| Fish Toxicity | High FHMT | 0.9962 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9889 |
| Honey Bee Toxicity | High HBT | 0.6694 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7705 |
| Carcinogenicity (Three-class) | Non-required | 0.4015 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.3099 | LogS |
| Caco-2 Permeability | 1.2078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3006 | LD50, mol/kg |
| Fish Toxicity | 0.3532 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5464 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.02ppm | |||
| Water Melon | Japan | 0.02ppm | |||
| Mandarins (Inc Clementines & Similar Hybrids) | Korea | 0.5ppm | |||
| Other Poultry,Eggs | Japan | 0.02ppm | |||
| Chicken,Eggs | Japan | 0.02ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.02ppm | |||
| Chicken,Edible Offal | Japan | 0.02ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.02ppm | |||
| Chicken,Kidney | Japan | 0.02ppm | |||
| Other Poultry Animals,Liver | Japan | 0.02ppm | |||
| Chicken,Liver | Japan | 0.02ppm | |||
| Other Poultry Animals,Fat | Japan | 0.02ppm | |||
| Chicken,Fat | Japan | 0.02ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.02ppm | |||
| Chicken,Muscle | Japan | 0.02ppm | |||
| Pig,Edible Offal | Japan | 0.02ppm | |||
| Cattle,Edible Offal | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.02ppm | |||
| Pig,Kidney | Japan | 0.02ppm |