Dimethenamid-P
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Basic Info
| Common Name | Dimethenamid-P(F05676) |
| 2D Structure | |
| FRCD ID | F05676 |
| CAS Number | 163515-14-8 |
| PubChem CID | 13633097 |
| Formula | C12H18ClNO2S |
| IUPAC Name | 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide |
| InChI Key | JLYFCTQDENRSOL-VIFPVBQESA-N |
| InChI | InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1 |
| Canonical SMILES | CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C |
| Isomeric SMILES | CC1=CSC(=C1N([C@@H](C)COC)C(=O)CCl)C |
| Synonyms |
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide
Dimethenamid-P
Dimethenamide-P
163515-14-8
Dimethenamid-P [ISO]
UNII-9H95J2H62E
CHEBI:83640
9H95J2H62E
HSDB 7935
(S)-dimethenamid
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chloroacetamide - Tertiary carboxylic acid amide - Heteroaromatic compound - Thiophene - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Alkyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 275.791 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 265 |
| Monoisotopic Mass | 275.075 |
| Exact Mass | 275.075 |
| XLogP | 2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9863 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.5711 |
| P-glycoprotein Substrate | Non-substrate | 0.7803 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8088 |
| Inhibitor | 0.7111 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7903 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5417 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6411 |
| CYP450 2D6 Substrate | Non-substrate | 0.7709 |
| CYP450 3A4 Substrate | Substrate | 0.6879 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5340 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6971 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8493 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6187 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8013 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6645 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9773 |
| Non-inhibitor | 0.7627 | |
| AMES Toxicity | Non AMES toxic | 0.5141 |
| Carcinogens | Non-carcinogens | 0.6197 |
| Fish Toxicity | Low FHMT | 0.5520 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6764 |
| Honey Bee Toxicity | Low HBT | 0.8289 |
| Biodegradation | Not ready biodegradable | 0.9219 |
| Acute Oral Toxicity | III | 0.6748 |
| Carcinogenicity (Three-class) | Non-required | 0.5899 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9678 | LogS |
| Caco-2 Permeability | 1.5569 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4591 | LD50, mol/kg |
| Fish Toxicity | 0.9850 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3215 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Shallot | CAC | 0.01 mg/kg | |||
| Soya Bean | CAC | 0.01 mg/kg | |||
| Garlic | CAC | 0.01mg/kg | |||
| Sweet Potato | CAC | 0.01 mg/kg | |||
| Peanut | CAC | 0.01mg/kg | |||
| Poultry Meat | CAC | 0.01mg/kg | |||
| Potato | CAC | 0.01mg/kg | |||
| Poultry,Eggs | CAC | 0.01 mg/kg | |||
| Meat | CAC | 0.01 mg/kg | |||
| Milk | CAC | 0.01 mg/kg | |||
| Beetroot | CAC | 0.01 mg/kg | |||
| Sweet Corn | CAC | 0.01 mg/kg | |||
| Maize | CAC | 0.01 mg/kg |