Chlorbenside
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Basic Info
| Common Name | Chlorbenside(F05943) |
| 2D Structure | |
| FRCD ID | F05943 |
| CAS Number | |
| PubChem CID | 7639 |
| Formula | C13H10Cl2S |
| IUPAC Name | 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzene |
| InChI Key | ZHLKXBJTJHRTTE-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2 |
| Canonical SMILES | C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl |
| Isomeric SMILES | C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl |
| Synonyms |
Chlorsulphacide
Chlorparacide
CHLORBENSIDE
Chlorbensid
Chloroparacide
Chlorbenxide
Chlorbenzide
Mitox
Chlorosulfacide
Chloracid
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aryl thioether - Thiophenol ether - Alkylarylthioether - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Sulfenyl compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 269.183 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 194 |
| Monoisotopic Mass | 267.988 |
| Exact Mass | 267.988 |
| XLogP | 5.2 |
| 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+ | 0.9889 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.7331 |
| P-glycoprotein Substrate | Non-substrate | 0.8295 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9104 |
| Non-inhibitor | 0.9048 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6952 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7201 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7591 |
| CYP450 2D6 Substrate | Non-substrate | 0.7981 |
| CYP450 3A4 Substrate | Non-substrate | 0.7049 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8495 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8756 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8506 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9700 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5171 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9294 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9565 |
| Non-inhibitor | 0.8536 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5361 |
| Fish Toxicity | High FHMT | 0.9920 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.8026 |
| Biodegradation | Not ready biodegradable | 0.9930 |
| Acute Oral Toxicity | III | 0.8549 |
| Carcinogenicity (Three-class) | Non-required | 0.6919 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6970 | LogS |
| Caco-2 Permeability | 2.0009 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1003 | LD50, mol/kg |
| Fish Toxicity | 0.4120 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6080 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Citrus Fruits | Japan | 0.01ppm | |||
| Other Cucurbitaceous Vegetables | Japan | 0.01ppm | |||
| Other Composite Vegetables | Japan | 0.01ppm | |||
| Others (2) | 0860990 | European Union | 0.1* | 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 | |
| Pome fruits | 0130000 | European Union | 0.01* | 01/09/2008 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.01* | 01/09/2008 | |
| Pears (Nashi pears/Oriental pears, Wild pears, Ya pears/Chinese white pears,) | 0130020 | European Union | 0.01* | 01/09/2008 | |
| Quinces (Chinese quinces, Japanese quinces,) | 0130030 | European Union | 0.01* | 01/09/2008 | |
| Medlars | 0130040 | European Union | 0.01* | 01/09/2008 | |
| Loquats/Japanese medlars | 0130050 | European Union | 0.01* | 01/09/2008 |