Pyridafenthion
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Basic Info
| Common Name | Pyridafenthion(F06061) |
| 2D Structure | |
| FRCD ID | F06061 |
| CAS Number | 119-12-0 |
| PubChem CID | 8381 |
| Formula | C14H17N2O4PS |
| IUPAC Name | 6-diethoxyphosphinothioyloxy-2-phenylpyridazin-3-one |
| InChI Key | CXJSOEPQXUCJSA-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 |
| Canonical SMILES | CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 |
| Isomeric SMILES | CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 |
| Synonyms |
Pyridafenthion
Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester
PYRIDAPHENTHION
119-12-0
Ofnack
Ofnak
American cyanamid 12,503
UNII-98M0VDD56Z
ENT 23,968
CL 12503
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic thiophosphoric acids and derivatives |
| Subclass | Thiophosphoric acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thiophosphates |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thiophosphate - Thiophosphate triester - Pyridazinone - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thiophosphates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where at least one R-group is an aryl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 340.334 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 493 |
| Monoisotopic Mass | 340.065 |
| Exact Mass | 340.065 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9243 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2- | 0.5372 |
| P-glycoprotein Substrate | Non-substrate | 0.8166 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6858 |
| Non-inhibitor | 0.8808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9171 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8121 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6521 |
| CYP450 2D6 Substrate | Non-substrate | 0.7424 |
| CYP450 3A4 Substrate | Substrate | 0.6022 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6168 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6692 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9051 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6492 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6523 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6509 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9623 |
| Non-inhibitor | 0.6381 | |
| AMES Toxicity | Non AMES toxic | 0.6230 |
| Carcinogens | Non-carcinogens | 0.6602 |
| Fish Toxicity | High FHMT | 0.9970 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9380 |
| Honey Bee Toxicity | High HBT | 0.5576 |
| Biodegradation | Not ready biodegradable | 0.9773 |
| Acute Oral Toxicity | II | 0.7201 |
| Carcinogenicity (Three-class) | Non-required | 0.6196 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2483 | LogS |
| Caco-2 Permeability | 0.8442 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9360 | LD50, mol/kg |
| Fish Toxicity | 1.2973 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6166 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Citrus Fruits | Japan | 0.1ppm | |||
| Other Cruciferous Vegetables | Japan | 0.03ppm | |||
| Lime | Japan | 0.1ppm | |||
| Grapefruit | Japan | 0.1ppm | |||
| Other Herbs | Japan | 0.03ppm | |||
| Other Spices | Japan | 0.1ppm | |||
| Other Nuts | Japan | 0.1ppm | |||
| Walnut | Japan | 0.1ppm | |||
| Almond | Japan | 0.1ppm | |||
| Pecan | Japan | 0.1ppm | |||
| Chestnut | Japan | 0.1ppm | |||
| Ginkgo Nut | Japan | 0.1ppm | |||
| Other Oil Seeds | Japan | 0.1ppm | |||
| Rapeseeds | Japan | 0.1ppm | |||
| Cotton Seeds | Japan | 0.1ppm | |||
| Safflower Seeds | Japan | 0.1ppm | |||
| Sesame Seeds | Japan | 0.1ppm | |||
| Sunflower Seeds | Japan | 0.1ppm | |||
| Other Fruits | Japan | 0.1ppm | |||
| Date | Japan | 0.1ppm |