Vamidothion
(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 | Vamidothion(F05789) |
| 2D Structure | |
| FRCD ID | F05789 |
| CAS Number | 2275-23-2 |
| PubChem CID | 560193 |
| Formula | C8H18NO4PS2 |
| IUPAC Name | 2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide |
| InChI Key | LESVOLZBIFDZGS-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) |
| Canonical SMILES | CC(C(=O)NC)SCCSP(=O)(OC)OC |
| Isomeric SMILES | CC(C(=O)NC)SCCSP(=O)(OC)OC |
| Synonyms |
Vamidothion [BSI:ISO]
VAMIDOTHION
Vamidoate
2275-23-2
Kilval
Trucidor
American cyanamid-43073
Caswell No. 379A
NPH 83
ENT 26,613
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid amides |
| Direct Parent | Secondary carboxylic acid amides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary carboxylic acid amide - Dialkylthioether - Sulfenyl compound - Thioether - Organothiophosphorus compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 287.329 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 256 |
| Monoisotopic Mass | 287.041 |
| Exact Mass | 287.041 |
| XLogP | 0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9881 |
| Human Intestinal Absorption | HIA+ | 0.6459 |
| Caco-2 Permeability | Caco2- | 0.5606 |
| P-glycoprotein Substrate | Non-substrate | 0.8006 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8299 |
| Non-inhibitor | 0.8968 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9115 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6953 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7295 |
| CYP450 2D6 Substrate | Non-substrate | 0.8115 |
| CYP450 3A4 Substrate | Substrate | 0.5178 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7764 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7083 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9164 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6600 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7535 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8476 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9706 |
| Non-inhibitor | 0.9130 | |
| AMES Toxicity | AMES toxic | 0.9106 |
| Carcinogens | Non-carcinogens | 0.6700 |
| Fish Toxicity | High FHMT | 0.5304 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5790 |
| Honey Bee Toxicity | High HBT | 0.8505 |
| Biodegradation | Ready biodegradable | 0.6039 |
| Acute Oral Toxicity | II | 0.7697 |
| Carcinogenicity (Three-class) | Non-required | 0.6639 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.8306 | LogS |
| Caco-2 Permeability | 0.4731 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.6211 | LD50, mol/kg |
| Fish Toxicity | 1.4286 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2045 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Banana | Japan | 0.05ppm | |||
| Barley | Japan | 0.2ppm | |||
| Wheat | Japan | 0.2ppm | |||
| Other Herbs | Japan | 0.3ppm | |||
| Other Spices | Japan | 0.05ppm | |||
| Hop | Japan | 0.02ppm | |||
| Cacao Beans | Japan | 0.02ppm | |||
| Coffee Beans | Japan | 0.02ppm | |||
| Tea | Japan | 0.02ppm | |||
| Other Nuts | Japan | 0.05ppm | |||
| Walnut | Japan | 0.05ppm | |||
| Almond | Japan | 0.05ppm | |||
| Pecan | Japan | 0.05ppm | |||
| Chestnut | Japan | 0.05ppm | |||
| Ginkgo Nut | Japan | 0.05ppm | |||
| Other Oil Seeds | Japan | 0.02ppm | |||
| Rapeseeds | Japan | 0.02ppm | |||
| Cotton Seeds | Japan | 0.02ppm | |||
| Safflower Seeds | Japan | 0.02ppm | |||
| Sesame Seeds | Japan | 0.02ppm |