Imibenconazole
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Basic Info
| Common Name | Imibenconazole(F05701) |
| 2D Structure | |
| FRCD ID | F05701 |
| CAS Number | 86598-92-7 |
| PubChem CID | 93483 |
| Formula | C17H13Cl3N4S |
| IUPAC Name | (4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioate |
| InChI Key | AGKSTYPVMZODRV-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2 |
| Canonical SMILES | C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl |
| Isomeric SMILES | C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl |
| Synonyms |
KQY333M0BE
4-Chlorobenzyl N-2,4-dichlorophenyl-2-(1H-1,2,4-triazol-1-yl)thioacetamidate
Imibenconazole
86598-92-7
Imibenconazole [ISO]
UNII-KQY333M0BE
HF 6305
HF 8505
AGKSTYPVMZODRV-UHFFFAOYSA-N
1H-1,2,4-Triazole-1-ethanamidothioic acid, N-(2,4-dichlorophenyl)-, (4-chlorophenyl)methyl ester
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Imidothioester - Azacycle - Organoheterocyclic compound - Imidothioic acid or derivatives - Organic 1,3-dipolar compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 411.729 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 446 |
| Monoisotopic Mass | 409.993 |
| Exact Mass | 409.993 |
| XLogP | 5.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9697 |
| Human Intestinal Absorption | HIA+ | 0.9472 |
| Caco-2 Permeability | Caco2+ | 0.5967 |
| P-glycoprotein Substrate | Non-substrate | 0.6509 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7435 |
| Non-inhibitor | 0.7230 | |
| Renal Organic Cation Transporter | Inhibitor | 0.7764 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6000 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7470 |
| CYP450 2D6 Substrate | Non-substrate | 0.8673 |
| CYP450 3A4 Substrate | Non-substrate | 0.5172 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9447 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8743 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8460 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8932 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6927 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9389 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8338 |
| Non-inhibitor | 0.6268 | |
| AMES Toxicity | Non AMES toxic | 0.6221 |
| Carcinogens | Non-carcinogens | 0.7542 |
| Fish Toxicity | High FHMT | 0.9994 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9894 |
| Honey Bee Toxicity | Low HBT | 0.8584 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7840 |
| Carcinogenicity (Three-class) | Non-required | 0.5153 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9670 | LogS |
| Caco-2 Permeability | 1.6129 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1553 | LD50, mol/kg |
| Fish Toxicity | 0.8426 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6186 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Banana | Japan | 1ppm | |||
| Passion Fruit | Japan | 1ppm | |||
| Mango | Japan | 1ppm | |||
| Guava | Japan | 1ppm | |||
| Pineapple | Japan | 1ppm | |||
| Avocado | Japan | 1ppm | |||
| Papaya | Japan | 1ppm | |||
| Kiwifruit | Japan | 1ppm | |||
| Japanese Persimmon | Japan | 1ppm | |||
| Nectarine | Japan | 1ppm | |||
| Loquat | Japan | 1ppm | |||
| Quince | Japan | 1ppm | |||
| Other Citrus Fruits | Japan | 1ppm | |||
| Lime | Japan | 1ppm | |||
| Grapefruit | Japan | 1ppm | |||
| Orange(Including Navel Orange) | Japan | 1ppm | |||
| Lemon | Japan | 1ppm | |||
| Citrus Natsudaidai,Whole | Japan | 1ppm | |||
| Other Legumes/Pulses | Japan | 0.1ppm | |||
| Broad Beans | Japan | 0.1ppm |