Dimethoate
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Basic Info
| FADB-China ID | C0307 |
| Substance Name | Organophosphorus pesticide |
| Substance Chinese Name | 有机磷农药 |
| Molecular Name | Dimethoate |
| Molecular Chinese Name | 乐果 |
| 2D Structure | |
| CAS Number | 60-51-5 |
| PubChem CID | 3082 |
| Formula | C5H12NO3PS2 |
| IUPAC Name | 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide |
| InChI Key | MCWXGJITAZMZEV-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) |
| Canonical SMILES | CNC(=O)CSP(=S)(OC)OC |
| Isomeric SMILES | CNC(=O)CSP(=S)(OC)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing |
| Addition Purposes | Desinsectization |
| Molecular Synonyms |
Phosphamide
60-51-5
Rogor
Aadimethoal
Fosfamid
Fosfotox
Perfecthion
Perfekthion
Dimethoate
Phosphamid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:33 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 229.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 191 |
| Monoisotopic Mass | 228.9996226 |
| Exact Mass | 228.9996226 |
| XLogP | 0.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9903 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2- | 0.5363 |
| P-glycoprotein Substrate | Non-substrate | 0.8379 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8033 |
| Non-inhibitor | 0.9898 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9312 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6717 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7250 |
| CYP450 2D6 Substrate | Non-substrate | 0.7973 |
| CYP450 3A4 Substrate | Substrate | 0.5159 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7207 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7943 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9169 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7308 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8404 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9902 |
| Non-inhibitor | 0.9235 | |
| AMES Toxicity | AMES toxic | 0.7852 |
| Carcinogens | Non-carcinogens | 0.5908 |
| Fish Toxicity | Low FHMT | 0.7762 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6309 |
| Honey Bee Toxicity | High HBT | 0.8933 |
| Biodegradation | Not ready biodegradable | 0.8421 |
| Acute Oral Toxicity | II | 0.7671 |
| Carcinogenicity (Three-class) | Non-required | 0.7097 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.5332 | LogS |
| Caco-2 Permeability | 0.9033 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.5514 | LD50, mol/kg |
| Fish Toxicity | 1.8134 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3249 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0025 |
| Food Image |  |
| Food Name | Ham |
| Food Chinese Name | 火腿 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (third batch) |
| FADB-China ID | F0027 |
| Food Image |  |
| Food Name | Dried fish |
| Food Chinese Name | 鱼干 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (third batch) |
| FADB-China ID | F0028 |
| Food Image |  |
| Food Name | Salted fish |
| Food Chinese Name | 咸鱼 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (third batch) |