2,6-Dichlorothiobenzamide
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Basic Info
| Common Name | 2,6-Dichlorothiobenzamide(F06259) |
| 2D Structure | |
| FRCD ID | F06259 |
| CAS Number | 1918-13-4 |
| PubChem CID | 2734819 |
| Formula | C7H5Cl2NS |
| IUPAC Name | 2,6-dichlorobenzenecarbothioamide |
| InChI Key | KGKGSIUWJCAFPX-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) |
| Canonical SMILES | C1=CC(=C(C(=C1)Cl)C(=S)N)Cl |
| Isomeric SMILES | C1=CC(=C(C(=C1)Cl)C(=S)N)Cl |
| Synonyms |
2,6-Dichlorobenzenecarbothioamide
2,6-Dichlorothiobenzamide
CHLORTHIAMID
1918-13-4
Chlorthiamide
Chlorothiamide
Chlorthioamide
Chlortiamid
Prefix
DCBN
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Imidothioic acid or derivatives - Alkylthiol - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.084 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 153 |
| Monoisotopic Mass | 204.952 |
| Exact Mass | 204.952 |
| XLogP | 1.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9672 |
| Human Intestinal Absorption | HIA+ | 0.9844 |
| Caco-2 Permeability | Caco2+ | 0.7568 |
| P-glycoprotein Substrate | Non-substrate | 0.9167 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9148 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8691 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7438 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8423 |
| CYP450 2D6 Substrate | Non-substrate | 0.8240 |
| CYP450 3A4 Substrate | Non-substrate | 0.7443 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9589 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6528 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8915 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5260 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7975 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5077 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9737 |
| Non-inhibitor | 0.9079 | |
| AMES Toxicity | AMES toxic | 0.7795 |
| Carcinogens | Non-carcinogens | 0.6811 |
| Fish Toxicity | High FHMT | 0.9532 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9895 |
| Honey Bee Toxicity | High HBT | 0.5973 |
| Biodegradation | Not ready biodegradable | 0.9897 |
| Acute Oral Toxicity | III | 0.8343 |
| Carcinogenicity (Three-class) | Non-required | 0.7404 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8626 | LogS |
| Caco-2 Permeability | 1.9391 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4666 | LD50, mol/kg |
| Fish Toxicity | 1.3669 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9216 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Seed spices | 0810000 | European Union | 0.05* | 26/04/2013 | |
| Mate/maté (Ginkgo, Noni, Moringa/drumstick tree leaves,) | 0632030 | European Union | 0.05* | 26/04/2013 | |
| Others (2) | 0632990 | European Union | 0.05* | 26/04/2013 | |
| (c) roots | 0633000 | European Union | 0.05* | 26/04/2013 | |
| Ginseng (Siberian ginseng,) | 0633020 | European Union | 0.05* | 26/04/2013 | |
| Others (2) | 0633990 | European Union | 0.05* | 26/04/2013 | |
| Cocoa beans (Kola nuts/Cola nuts, Cupuaçu,) | 0640000 | European Union | 0.05* | 26/04/2013 | |
| Carobs/Saint John's breads (Jengkols/Luk neangs,) | 0650000 | European Union | 0.05* | 26/04/2013 | |
| HOPS | 0700000 | European Union | 0.05* | 26/04/2013 | |
| SPICES | 0800000 | European Union | 0.05* | 26/04/2013 | |
| Anise/aniseed | 0810010 | European Union | 0.05* | 26/04/2013 | |
| Black caraway/black cumin (Nigella,) | 0810020 | European Union | 0.05* | 26/04/2013 | |
| Celery (Angelica, Lovage,) | 0810030 | European Union | 0.05* | 26/04/2013 | |
| Coriander (Culantro/false coriander,) | 0810040 | European Union | 0.05* | 26/04/2013 | |
| Cumin | 0810050 | European Union | 0.05* | 26/04/2013 | |
| Dill | 0810060 | European Union | 0.05* | 26/04/2013 | |
| Fennel (Bitter fennel, Sweet fennel,) | 0810070 | European Union | 0.05* | 26/04/2013 | |
| Fenugreek | 0810080 | European Union | 0.05* | 26/04/2013 | |
| Nutmeg (Annatto, Candlenut, Wattleseeds, Calabash nutmeg,) | 0810090 | European Union | 0.05* | 26/04/2013 | |
| Others (2) | 0810990 | European Union | 0.05* | 26/04/2013 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Tissue-binding and toxicity of compounds structurally related to the herbicide dichlobenil in the mouse olfactory mucosa. | Food Chem Toxicol | 1992 Oct | 1427510 |