Isocarbophos
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Basic Info
| FADB-China ID | C0302 |
| Substance Name | Organophosphorus pesticide |
| Substance Chinese Name | 有机磷农药 |
| Molecular Name | Isocarbophos |
| Molecular Chinese Name | 水胺硫磷 |
| 2D Structure | |
| CAS Number | 24353-61-5 |
| PubChem CID | 90479 |
| Formula | C11H16NO4PS |
| IUPAC Name | Propan-2-yl 2-[amino(methoxy)phosphinothioyl]oxybenzoate |
| InChI Key | YFVOXLJXJBQDEF-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18) |
| Canonical SMILES | CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC |
| Isomeric SMILES | CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing |
| Addition Purposes | Desinsectization |
| Molecular Synonyms |
Isocarbophos
Optunal
24353-61-5
Caswell No. 574B
Isocarbofos
Bay 93820
EINECS 246-192-1
O-Methylphosphoramidothioate, O-ester with isopropyl salicylate
EPA Pesticide Chemical Code 574300
Isopropyl 2-((aminomethoxyphosphinothioyl)oxy)benzoate
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:32 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 289.29 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 337 |
| Monoisotopic Mass | 289.05376617 |
| Exact Mass | 289.05376617 |
| XLogP | 2.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.8507 |
| Human Intestinal Absorption | HIA+ | 0.9876 |
| Caco-2 Permeability | Caco2- | 0.5328 |
| P-glycoprotein Substrate | Non-substrate | 0.8685 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8411 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9498 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6040 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8321 |
| CYP450 2D6 Substrate | Non-substrate | 0.7703 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5494 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6093 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9244 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5453 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5731 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7559 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9750 |
| Non-inhibitor | 0.9335 | |
| AMES Toxicity | Non AMES toxic | 0.8622 |
| Carcinogens | Non-carcinogens | 0.7013 |
| Fish Toxicity | High FHMT | 0.9881 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8293 |
| Honey Bee Toxicity | High HBT | 0.9033 |
| Biodegradation | Not ready biodegradable | 0.7849 |
| Acute Oral Toxicity | II | 0.7191 |
| Carcinogenicity (Three-class) | Non-required | 0.6677 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.8569 | LogS |
| Caco-2 Permeability | 0.6818 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.7311 | LD50, mol/kg |
| Fish Toxicity | 1.0137 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1850 | 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) |