Chlorfenson
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Basic Info
| Common Name | Chlorfenson(F06048) |
| 2D Structure | |
| FRCD ID | F06048 |
| CAS Number | |
| PubChem CID | 6635 |
| Formula | C12H8Cl2O3S |
| IUPAC Name | (4-chlorophenyl) 4-chlorobenzenesulfonate |
| InChI Key | RZXLPPRPEOUENN-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H |
| Canonical SMILES | C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl |
| Isomeric SMILES | C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl |
| Synonyms |
Chlorofenizon
Chlorfenson
Ovex
Difenson
Ester sulfonate
Benzolsulfonate
Chlorfensin
Ephirsulphonate
Ethersulfonate
Niagaratran
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonate esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonate ester - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Chlorobenzene - Halobenzene - Organosulfonic acid ester - Aryl chloride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 303.153 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 350 |
| Monoisotopic Mass | 301.957 |
| Exact Mass | 301.957 |
| XLogP | 4.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9299 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2- | 0.5725 |
| P-glycoprotein Substrate | Non-substrate | 0.8546 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5869 |
| Non-inhibitor | 0.9479 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8245 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5400 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7722 |
| CYP450 2D6 Substrate | Non-substrate | 0.7774 |
| CYP450 3A4 Substrate | Non-substrate | 0.5496 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7088 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5368 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9031 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6912 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8338 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5794 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7591 |
| Non-inhibitor | 0.8301 | |
| AMES Toxicity | Non AMES toxic | 0.7203 |
| Carcinogens | Carcinogens | 0.7705 |
| Fish Toxicity | High FHMT | 0.9899 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8424 |
| Honey Bee Toxicity | High HBT | 0.8436 |
| Biodegradation | Not ready biodegradable | 0.5426 |
| Acute Oral Toxicity | III | 0.8672 |
| Carcinogenicity (Three-class) | Non-required | 0.5807 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5237 | LogS |
| Caco-2 Permeability | 0.6940 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2681 | LD50, mol/kg |
| Fish Toxicity | 0.8612 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8168 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Granate apples/pomegranates | 0163050 | European Union | 0.01* | 01/09/2008 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 01/09/2008 | |
| Guavas (Brazilian guavas, Cattley guavas, Costarican guavas, Guayabillos, Parà guavas,) | 0163070 | European Union | 0.01* | 01/09/2008 | |
| Pineapples | 0163080 | European Union | 0.01* | 01/09/2008 | |
| Breadfruits (Jackfruits, Other species of genus Artocarpus, not elsewhere mentioned,) | 0163090 | European Union | 0.01* | 01/09/2008 | |
| Durians | 0163100 | European Union | 0.01* | 01/09/2008 | |
| Soursops/guanabanas | 0163110 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0163990 | European Union | 0.01* | 01/09/2008 | |
| VEGETABLES, FRESH or FROZEN | 0200000 | European Union | 0.01* | 01/09/2008 | |
| Root and tuber vegetables | 0210000 | European Union | 0.01* | 01/09/2008 | |
| (a) potatoes (Andigena,) | 0211000 | European Union | 0.01* | 01/09/2008 | |
| (b) tropical root and tuber vegetables | 0212000 | European Union | 0.01* | 01/09/2008 | |
| Cassava roots/manioc (Blue taros/blue tannias, Canna, Chayotes/christophines roots, Dasheen taros, Eddoe taros, Konjac roots, Tannias/arrowleaf elephant ears/tajer,) | 0212010 | European Union | 0.01* | 01/09/2008 | |
| Sweet potatoes | 0212020 | European Union | 0.01* | 01/09/2008 | |
| Yams (Amazonian yam beans/potato beans, American groundnuts tubers, Andean yam beans, Mexican yam beans,) | 0212030 | European Union | 0.01* | 01/09/2008 | |
| Oat | 0500050 | European Union | 0.01* | 01/09/2008 | |
| Beetroots | 0213010 | European Union | 0.01* | 01/09/2008 | |
| Carrots (Coloured carrots varieties, Baby carrots,) | 0213020 | European Union | 0.01* | 01/09/2008 | |
| Celeriacs/turnip rooted celeries | 0213030 | European Union | 0.01* | 01/09/2008 | |
| Jerusalem artichokes (Crosnes/Chinese artichokes, Mashua, Oca, Pale-leaf sunflower, Tuberous peas,) | 0213050 | European Union | 0.01* | 01/09/2008 |