Chinomethionat
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Chinomethionat(F05751) |
| 2D Structure | |
| FRCD ID | F05751 |
| CAS Number | 2439-01-2 |
| PubChem CID | 17109 |
| Formula | C10H6N2OS2 |
| IUPAC Name | 6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one |
| InChI Key | FBQQHUGEACOBDN-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3 |
| Canonical SMILES | CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3 |
| Isomeric SMILES | CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3 |
| Synonyms |
Chinomethionate
Chinomethionat
QUINOMETHIONATE
Oxythioquinox
Morestan
2439-01-2
Cetactaelate
Forstan
Morestane
Morestan 2
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoxalines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoxaline - Benzenoid - Pyrazine - Heteroaromatic compound - Dithiole - 1,3-dithiole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.291 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Complexity | 287 |
| Monoisotopic Mass | 233.992 |
| Exact Mass | 233.992 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9760 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2- | 0.6458 |
| P-glycoprotein Substrate | Non-substrate | 0.5971 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7509 |
| Non-inhibitor | 0.9642 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7867 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8211 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7530 |
| CYP450 2D6 Substrate | Non-substrate | 0.8064 |
| CYP450 3A4 Substrate | Non-substrate | 0.6841 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9713 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6930 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8389 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5086 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5610 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9179 |
| Non-inhibitor | 0.9010 | |
| AMES Toxicity | AMES toxic | 0.5106 |
| Carcinogens | Non-carcinogens | 0.9596 |
| Fish Toxicity | High FHMT | 0.9945 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9931 |
| Honey Bee Toxicity | High HBT | 0.6991 |
| Biodegradation | Not ready biodegradable | 0.9866 |
| Acute Oral Toxicity | III | 0.8239 |
| Carcinogenicity (Three-class) | Non-required | 0.5461 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4296 | LogS |
| Caco-2 Permeability | 1.4395 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2967 | LD50, mol/kg |
| Fish Toxicity | 1.1470 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9675 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Mitsuba | Japan | 0.3ppm | |||
| Celery | Japan | 0.3ppm | |||
| Carrot | Japan | 0.3ppm | |||
| Komatsuna(Japanese Mustard Spinach) | Japan | 0.3ppm | |||
| Parsnip | Japan | 0.3ppm | |||
| Other Liliaceous Vegetables | Japan | 0.3ppm | |||
| Sesame Seeds | Korea | 0.5ppm | |||
| Other Herbs | Japan | 0.5ppm | |||
| Other Spices | Japan | 0.5ppm | |||
| Pecan | Japan | 0.3ppm | |||
| Chestnut | Japan | 0.3ppm | |||
| Ginkgo Nut | Japan | 0.3ppm | |||
| Passion Fruit | Japan | 0.3ppm | |||
| Mango | Japan | 0.3ppm | |||
| Guava | Japan | 0.3ppm | |||
| Pineapple | Japan | 0.3ppm | |||
| Kiwifruit | Japan | 0.3ppm | |||
| Banana | Japan | 0.3ppm | |||
| Huckleberry | Japan | 0.3ppm | |||
| Cranberry | Japan | 0.3ppm |