Methazole
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Basic Info
| Common Name | Methazole(F05813) |
| 2D Structure | |
| FRCD ID | F05813 |
| CAS Number | |
| PubChem CID | 4690 |
| Formula | C9H6Cl2N2O3 |
| IUPAC Name | 2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione |
| InChI Key | LRUUNMYPIBZBQH-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3 |
| Canonical SMILES | CN1C(=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl |
| Isomeric SMILES | CN1C(=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl |
| Synonyms |
Mezopur
Methazole
Probe
Metazole
Oxydiazol
Paxilon
Bioxone
Metazol
Tunic
CHLORMETHAZOLE
|
| 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 | 1,2-dichlorobenzene - Aryl chloride - Aryl halide - 1,2,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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 | 261.058 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 326 |
| Monoisotopic Mass | 259.976 |
| Exact Mass | 259.976 |
| XLogP | 2.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9312 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2- | 0.5073 |
| P-glycoprotein Substrate | Non-substrate | 0.8379 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9243 |
| Non-inhibitor | 0.9637 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9449 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5180 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7238 |
| CYP450 2D6 Substrate | Non-substrate | 0.8358 |
| CYP450 3A4 Substrate | Non-substrate | 0.5448 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5358 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7613 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9069 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5710 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5595 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7975 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9093 |
| Non-inhibitor | 0.8843 | |
| AMES Toxicity | Non AMES toxic | 0.5146 |
| Carcinogens | Non-carcinogens | 0.8033 |
| Fish Toxicity | High FHMT | 0.9803 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9783 |
| Honey Bee Toxicity | Low HBT | 0.8876 |
| Biodegradation | Not ready biodegradable | 0.9940 |
| Acute Oral Toxicity | III | 0.7835 |
| Carcinogenicity (Three-class) | Non-required | 0.4209 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8827 | LogS |
| Caco-2 Permeability | 1.3722 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4948 | LD50, mol/kg |
| Fish Toxicity | 1.3663 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7586 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Onion | Japan | 0.1ppm |