Trichlorphon
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Basic Info
| FADB-China ID | C0059 |
| Substance Name | Trichlorphon |
| Substance Chinese Name | 敌百虫 |
| Molecular Name | Trichlorphon |
| Molecular Chinese Name | 敌百虫 |
| 2D Structure | |
| CAS Number | 52-68-6 |
| PubChem CID | 5853 |
| Formula | C4H8Cl3O4P |
| IUPAC Name | 2,2,2-trichloro-1-dimethoxyphosphorylethanol |
| InChI Key | NFACJZMKEDPNKN-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 |
| Canonical SMILES | COP(=O)(C(C(Cl)(Cl)Cl)O)OC |
| Isomeric SMILES | COP(=O)(C(C(Cl)(Cl)Cl)O)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Metrifonate
TRICHLORFON
Trichlorphon
Metriphonate
Methyl chlorophos
52-68-6
Bilarcil
Chlorofos
Chlorophos
Chloroftalm
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:54 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 257.43 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 183 |
| Monoisotopic Mass | 255.922579 |
| Exact Mass | 255.922579 |
| XLogP | 0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9618 |
| Human Intestinal Absorption | HIA+ | 0.8840 |
| Caco-2 Permeability | Caco2- | 0.6329 |
| P-glycoprotein Substrate | Non-substrate | 0.8447 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9447 |
| Non-inhibitor | 0.9509 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9559 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8111 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8001 |
| CYP450 2D6 Substrate | Non-substrate | 0.8567 |
| CYP450 3A4 Substrate | Non-substrate | 0.5547 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9240 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6688 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9580 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9683 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9734 |
| Non-inhibitor | 0.9138 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.7249 |
| Fish Toxicity | Low FHMT | 0.5932 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5573 |
| Honey Bee Toxicity | High HBT | 0.8934 |
| Biodegradation | Not ready biodegradable | 0.9591 |
| Acute Oral Toxicity | II | 0.7669 |
| Carcinogenicity (Three-class) | Non-required | 0.6991 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.7277 | LogS |
| Caco-2 Permeability | 0.1451 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.8754 | LD50, mol/kg |
| Fish Toxicity | 1.7839 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3912 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0067 |
| Food Image |  |
| Food Name | Pickled food |
| Food Chinese Name | 腌制食品 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (fifth batch) |