Probenazole
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Basic Info
| Common Name | Probenazole(F05863) |
| 2D Structure | |
| FRCD ID | F05863 |
| CAS Number | 27605-76-1 |
| PubChem CID | 91587 |
| Formula | C10H9NO3S |
| IUPAC Name | 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide |
| InChI Key | WHHIPMZEDGBUCC-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2 |
| Canonical SMILES | C=CCOC1=NS(=O)(=O)C2=CC=CC=C21 |
| Isomeric SMILES | C=CCOC1=NS(=O)(=O)C2=CC=CC=C21 |
| Synonyms |
3-(Allyloxy)benzo[d]isothiazole 1,1-dioxide
Probenazole
27605-76-1
Oryzaemate
Oryzemate
3-(2-Propenyloxy)-1,2-benzisothiazole 1,1-dioxide
PO-20
BRN 1214464
1,2-Benzisothiazole, 3-(2-propenyloxy)-, 1,1-dioxide
CHEBI:81778
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,2-benzothiazole - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - 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 benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 223.246 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 380 |
| Monoisotopic Mass | 223.03 |
| Exact Mass | 223.03 |
| XLogP | 1.4 |
| 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+ | 0.9762 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5995 |
| P-glycoprotein Substrate | Non-substrate | 0.7723 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8169 |
| Non-inhibitor | 0.7969 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7850 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3887 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6525 |
| CYP450 2D6 Substrate | Non-substrate | 0.8071 |
| CYP450 3A4 Substrate | Non-substrate | 0.6031 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6118 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6491 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8650 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6282 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8960 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6947 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9886 |
| Non-inhibitor | 0.9493 | |
| AMES Toxicity | Non AMES toxic | 0.5907 |
| Carcinogens | Non-carcinogens | 0.7484 |
| Fish Toxicity | High FHMT | 0.8908 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9361 |
| Honey Bee Toxicity | High HBT | 0.6381 |
| Biodegradation | Not ready biodegradable | 0.9223 |
| Acute Oral Toxicity | III | 0.7709 |
| Carcinogenicity (Three-class) | Non-required | 0.6356 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8423 | LogS |
| Caco-2 Permeability | 0.7235 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0723 | LD50, mol/kg |
| Fish Toxicity | 2.2902 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5377 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Turnip,Leaves | Japan | 0.1ppm | |||
| Coffee Beans | Japan | 0.03ppm | |||
| Huckleberry | Japan | 0.03ppm | |||
| Other Herbs | Japan | 0.1ppm | |||
| Other Spices | Japan | 0.1ppm | |||
| Hop | Japan | 0.03ppm | |||
| Cacao Beans | Japan | 0.03ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 0.1ppm | |||
| Shungiku | Japan | 0.1ppm | |||
| Endive | Japan | 0.1ppm | |||
| Chicory | Japan | 0.1ppm | |||
| Artichoke | Japan | 0.1ppm | |||
| Salsify | Japan | 0.1ppm | |||
| Burdock | Japan | 0.1ppm | |||
| Other Cruciferous Vegetables | Japan | 0.1ppm | |||
| Broccoli | Japan | 0.1ppm | |||
| Cauliflower | Japan | 0.1ppm | |||
| Qing-Geng-Cai | Japan | 0.1ppm | |||
| Kyona | Japan | 0.1ppm | |||
| Komatsuna(Japanese Mustard Spinach) | Japan | 0.1ppm |