Dimethachlor
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Basic Info
| Common Name | Dimethachlor(F06266) |
| 2D Structure | |
| FRCD ID | F06266 |
| CAS Number | 50563-36-5 |
| PubChem CID | 39722 |
| Formula | C13H18ClNO2 |
| IUPAC Name | 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide |
| InChI Key | SCCDDNKJYDZXMM-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 |
| Canonical SMILES | CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl |
| Isomeric SMILES | CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl |
| Synonyms |
DIMETHACHLOR
50563-36-5
2-Chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
Dimethachlore
Teridox
Dimethachlor [BSI:ISO]
Dimethachlore [ISO-French]
UNII-3G91ARZ496
Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)-
EINECS 256-625-6
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anilides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Anilide - Xylene - M-xylene - Tertiary carboxylic acid amide - Chloroacetamide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 255.742 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 238 |
| Monoisotopic Mass | 255.103 |
| Exact Mass | 255.103 |
| XLogP | 2.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9937 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.6535 |
| P-glycoprotein Substrate | Non-substrate | 0.6042 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7238 |
| Inhibitor | 0.5836 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6388 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6738 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7515 |
| CYP450 2D6 Substrate | Non-substrate | 0.6520 |
| CYP450 3A4 Substrate | Substrate | 0.7446 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5164 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9038 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6928 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5183 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5819 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7054 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8315 |
| Non-inhibitor | 0.5421 | |
| AMES Toxicity | AMES toxic | 0.6391 |
| Carcinogens | Non-carcinogens | 0.6609 |
| Fish Toxicity | High FHMT | 0.7292 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9653 |
| Honey Bee Toxicity | Low HBT | 0.9034 |
| Biodegradation | Not ready biodegradable | 0.9548 |
| Acute Oral Toxicity | III | 0.7982 |
| Carcinogenicity (Three-class) | Non-required | 0.5631 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1635 | LogS |
| Caco-2 Permeability | 1.6112 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1726 | LD50, mol/kg |
| Fish Toxicity | 0.6492 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5906 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Beans (with pods) (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap beans, ... | 0260010 | European Union | 0.02* | 01/09/2008 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 0.02* | 01/09/2008 | |
| Rice (African rice, Hybrid Nerica®, Indian rice/wild rice,) | 0500060 | European Union | 0.02* | 01/09/2008 | |
| Wheat (Durum wheat, Einkorn wheat/small spelt/one-grain wheat, Emmer wheat, Khorasan wheat, Spelt, Triticale, Other species of genus Triticum, not elsewhere mentioned,) | 0500090 | European Union | 0.02* | 01/09/2008 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.02* | 01/09/2008 | |
| Blackberries | 0153010 | European Union | 0.02* | 01/09/2008 | |
| Oat | 0500050 | European Union | 0.02* | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.02* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.02* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.02* | 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 | 0.02* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.02* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.02* | 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 | 0.02* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.02* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.02* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.02* | 01/09/2008 |