Azaconazole
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Basic Info
| Common Name | Azaconazole(F05954) |
| 2D Structure | |
| FRCD ID | F05954 |
| CAS Number | 60207-31-0 |
| PubChem CID | 43233 |
| Formula | C12H11Cl2N3O2 |
| IUPAC Name | 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
| InChI Key | AKNQMEBLVAMSNZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 |
| Canonical SMILES | C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl |
| Isomeric SMILES | C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl |
| Synonyms |
1-((2-(2,4-Dichlorophenyl)-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole
AZACONAZOLE
60207-31-0
Madurox
Azaconazolum
Azoconozole
Azaconazol
Azaconazole [ANSI]
Azoconazole
Azaconazole [USAN:INN]
|
| 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 - Ketal - Aryl chloride - Aryl halide - Meta-dioxolane - Azole - 1,2,4-triazole - Heteroaromatic compound - Organoheterocyclic compound - Acetal - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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 | 300.139 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 315 |
| Monoisotopic Mass | 299.023 |
| Exact Mass | 299.023 |
| XLogP | 2.3 |
| 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+ | 0.8951 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.5258 |
| P-glycoprotein Substrate | Non-substrate | 0.7300 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8782 |
| Non-inhibitor | 0.8382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5416 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7887 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8539 |
| CYP450 2D6 Substrate | Non-substrate | 0.8525 |
| CYP450 3A4 Substrate | Non-substrate | 0.5237 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7601 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5158 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8377 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6842 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6460 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8004 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7562 |
| Non-inhibitor | 0.5973 | |
| AMES Toxicity | Non AMES toxic | 0.5861 |
| Carcinogens | Non-carcinogens | 0.8220 |
| Fish Toxicity | High FHMT | 0.9827 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9807 |
| Honey Bee Toxicity | Low HBT | 0.9033 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.7408 |
| Carcinogenicity (Three-class) | Non-required | 0.4724 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2487 | LogS |
| Caco-2 Permeability | 1.2021 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9575 | LD50, mol/kg |
| Fish Toxicity | 1.4095 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7629 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Button Mushroom | Japan | 0.1ppm | |||
| Potatoes | Belgium | 0.01mg/kg | |||
| Mushrooms | Belgium | 0.02mg/kg | |||
| Vegetable | Belgium | 0.05mg/kg | |||
| Fruit | Belgium | 0.05mg/kg | |||
| Mushrooms | Australia | 0.1mg/kg | |||
| Mushroom | France | 0.02mg/kg | |||
| Vegetable | Netherland | 0.05mg/kg | |||
| Fruit | Netherland | 0.05mg/kg |