Phorate
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Basic Info
| FADB-China ID | C0295 |
| Substance Name | Organophosphorus pesticide |
| Substance Chinese Name | 有机磷农药 |
| Molecular Name | Phorate |
| Molecular Chinese Name | 甲拌磷 |
| 2D Structure | |
| CAS Number | 298-02-2 |
| PubChem CID | 4790 |
| Formula | C7H17O2PS3 |
| IUPAC Name | Diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane |
| InChI Key | BULVZWIRKLYCBC-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 |
| Canonical SMILES | CCOP(=S)(OCC)SCSCC |
| Isomeric SMILES | CCOP(=S)(OCC)SCSCC |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing |
| Addition Purposes | Desinsectization |
| Molecular Synonyms |
298-02-2
Vegfru
Phorate
Thimet
Granutox
Agrimet
Timet
Thimenox
Geomet
Thimet 10G
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:29 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 260.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Complexity | 156 |
| Monoisotopic Mass | 260.01283031 |
| Exact Mass | 260.01283031 |
| XLogP | 3.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9608 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5204 |
| P-glycoprotein Substrate | Non-substrate | 0.7840 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6862 |
| Non-inhibitor | 0.9283 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9174 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4891 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8192 |
| CYP450 2D6 Substrate | Non-substrate | 0.8349 |
| CYP450 3A4 Substrate | Non-substrate | 0.6364 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7947 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6968 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7289 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8352 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8040 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7816 |
| Non-inhibitor | 0.8899 | |
| AMES Toxicity | Non AMES toxic | 0.9288 |
| Carcinogens | Carcinogens | 0.7734 |
| Fish Toxicity | High FHMT | 0.8043 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6144 |
| Honey Bee Toxicity | High HBT | 0.9437 |
| Biodegradation | Not ready biodegradable | 0.8782 |
| Acute Oral Toxicity | I | 0.9705 |
| Carcinogenicity (Three-class) | Non-required | 0.6465 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.0470 | LogS |
| Caco-2 Permeability | 1.0659 | LogPapp, cm/s |
| Rat Acute Toxicity | 5.5297 | LD50, mol/kg |
| Fish Toxicity | 2.4547 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5196 | 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) |