Formothion
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Basic Info
| Common Name | Formothion(F06177) |
| 2D Structure | |
| FRCD ID | F06177 |
| CAS Number | 2540-82-1 |
| PubChem CID | 17345 |
| Formula | C6H12NO4PS2 |
| IUPAC Name | 2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide |
| InChI Key | AIKKULXCBHRFOS-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3 |
| Canonical SMILES | CN(C=O)C(=O)CSP(=S)(OC)OC |
| Isomeric SMILES | CN(C=O)C(=O)CSP(=S)(OC)OC |
| Synonyms |
Aflix
Sandoz S-6900
FORMOTHION
Toprose
Anthio
Antio
Anthio 25
2540-82-1
Spencer S-6900
Afliz [Sandoz]
|
| Classifies |
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 imides |
| Direct Parent | N-substituted carboxylic acid imides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carboxylic acid imide, n-substituted - Dithiophosphate s-ester - Dithiophosphate o-ester - Dicarboximide - Organic dithiophosphate - Organothiophosphorus compound - Sulfenyl compound - Organopnictogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-substituted carboxylic acid imides. These are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 257.259 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 252 |
| Monoisotopic Mass | 256.995 |
| Exact Mass | 256.995 |
| XLogP | 1.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9898 |
| Human Intestinal Absorption | HIA+ | 0.8728 |
| Caco-2 Permeability | Caco2- | 0.5332 |
| P-glycoprotein Substrate | Non-substrate | 0.8690 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7993 |
| Non-inhibitor | 0.9721 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9138 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6596 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7494 |
| CYP450 2D6 Substrate | Non-substrate | 0.8281 |
| CYP450 3A4 Substrate | Substrate | 0.5208 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8031 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7654 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9215 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7004 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6190 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9066 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9888 |
| Non-inhibitor | 0.9415 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5421 |
| Fish Toxicity | Low FHMT | 0.6985 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5146 |
| Honey Bee Toxicity | High HBT | 0.8764 |
| Biodegradation | Not ready biodegradable | 0.7651 |
| Acute Oral Toxicity | II | 0.7694 |
| Carcinogenicity (Three-class) | Non-required | 0.7024 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9376 | LogS |
| Caco-2 Permeability | 0.6154 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0430 | LD50, mol/kg |
| Fish Toxicity | 1.4746 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2720 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Spinach & Similar | Britain | 0.02mg/kg | |||
| Leaves & Stems Of Brassica | Britain | 0.02mg/kg | |||
| Coconuts | Britain | 0.05mg/kg | |||
| Mandarins (Inc Clementines & Similar Hybrids) | Britain | 0.02mg/kg | |||
| Other Cruciferous Vegetables | Japan | 0.02ppm | |||
| Other Cereals Do Not Include Rice | Britain | 0.02mg/kg | |||
| Rice | Britain | 0.02mg/kg | |||
| Millet | Britain | 0.02mg/kg | |||
| Buckwheat | Britain | 0.02mg/kg | |||
| Maize | Britain | 0.02mg/kg | |||
| Triticale | Britain | 0.02mg/kg | |||
| Oats | Britain | 0.02mg/kg | |||
| Sorghum | Britain | 0.02mg/kg | |||
| Barley | Britain | 0.02mg/kg | |||
| Rye | Britain | 0.02mg/kg | |||
| Wheat | Britain | 0.02mg/kg | |||
| Hop | Britain | 0.05mg/kg | |||
| Tea | Britain | 0.05mg/kg | |||
| Ware Potatoes | Britain | 0.02mg/kg | |||
| Early Potatoes | Britain | 0.02mg/kg |