Fenchlorphos
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Basic Info
| Common Name | Fenchlorphos(F06106) |
| 2D Structure | |
| FRCD ID | F06106 |
| CAS Number | |
| PubChem CID | 9298 |
| Formula | C8H8Cl3O3PS |
| IUPAC Name | dimethoxy-sulfanylidene-(2,4,5-trichlorophenoxy)-$l^{5}-phosphane |
| InChI Key | JHJOOSLFWRRSGU-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 |
| Canonical SMILES | COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl |
| Isomeric SMILES | COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl |
| Synonyms |
Fenchlorphos
RONNEL
Fenclofos
Dermafos
Fenchlorfos
Phenchlorfos
Ectoral
Etrolene
Korlane
Nanchor
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic thiophosphoric acids and derivatives |
| Subclass | Thiophosphoric acid esters |
| Intermediate Tree Nodes | Aryl thiophosphates |
| Direct Parent | Phenyl thiophosphates |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenyl thiophosphate - Phenoxy compound - Thiophosphate triester - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 321.533 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 273 |
| Monoisotopic Mass | 319.9 |
| Exact Mass | 319.9 |
| XLogP | 5.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9399 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5518 |
| P-glycoprotein Substrate | Non-substrate | 0.8243 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6373 |
| Non-inhibitor | 0.9973 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9092 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8088 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7436 |
| CYP450 2D6 Substrate | Non-substrate | 0.7273 |
| CYP450 3A4 Substrate | Substrate | 0.5522 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6918 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6135 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9233 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6750 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5235 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5316 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7550 |
| Non-inhibitor | 0.8601 | |
| AMES Toxicity | Non AMES toxic | 0.8761 |
| Carcinogens | Non-carcinogens | 0.5550 |
| Fish Toxicity | High FHMT | 0.9451 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9410 |
| Honey Bee Toxicity | High HBT | 0.9538 |
| Biodegradation | Not ready biodegradable | 0.9650 |
| Acute Oral Toxicity | III | 0.8269 |
| Carcinogenicity (Three-class) | Non-required | 0.6756 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.7830 | LogS |
| Caco-2 Permeability | 1.0737 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5262 | LD50, mol/kg |
| Fish Toxicity | 0.9645 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5510 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Currants (black, red and white) | 0154030 | European Union | 0.01* | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.01* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.01* | 01/09/2008 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 01/09/2008 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 01/09/2008 | |
| Macadamias | 0120070 | European Union | 0.01* | 01/09/2008 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 01/09/2008 | |
| Pistachios | 0120100 | European Union | 0.01* | 01/09/2008 | |
| Walnuts | 0120110 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0120990 | European Union | 0.01* | 01/09/2008 |