Allidochlor
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Basic Info
| Common Name | Allidochlor(F05683) |
| 2D Structure | |
| FRCD ID | F05683 |
| CAS Number | 93-71-0 |
| PubChem CID | 7157 |
| Formula | C8H12ClNO |
| IUPAC Name | 2-chloro-N,N-bis(prop-2-enyl)acetamide |
| InChI Key | MDBGGTQNNUOQRC-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2 |
| Canonical SMILES | C=CCN(CC=C)C(=O)CCl |
| Isomeric SMILES | C=CCN(CC=C)C(=O)CCl |
| Synonyms |
Alidochlor
Diallylchloroacetamide
Allidochlor
N,N-Diallyl-2-chloroacetamide
93-71-0
CDAA
Alidochlore
Cdaat
2-Chloro-N,N-diallylacetamide
Rantox T
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid amides |
| Direct Parent | Tertiary carboxylic acid amides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Chloroacetamide - Tertiary carboxylic acid amide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 173.64 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 146 |
| Monoisotopic Mass | 173.061 |
| Exact Mass | 173.061 |
| XLogP | 1.6 |
| 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+ | 0.9956 |
| Human Intestinal Absorption | HIA+ | 0.9872 |
| Caco-2 Permeability | Caco2+ | 0.6679 |
| P-glycoprotein Substrate | Non-substrate | 0.7709 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8694 |
| Non-inhibitor | 0.9703 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6762 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5634 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8218 |
| CYP450 2D6 Substrate | Non-substrate | 0.7844 |
| CYP450 3A4 Substrate | Non-substrate | 0.5313 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5807 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8128 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9453 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5385 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8188 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7564 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9126 |
| Non-inhibitor | 0.9469 | |
| AMES Toxicity | AMES toxic | 0.5441 |
| Carcinogens | Carcinogens | 0.6813 |
| Fish Toxicity | Low FHMT | 0.5275 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6218 |
| Honey Bee Toxicity | Low HBT | 0.6266 |
| Biodegradation | Not ready biodegradable | 0.9654 |
| Acute Oral Toxicity | III | 0.8200 |
| Carcinogenicity (Three-class) | Danger | 0.4920 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0723 | LogS |
| Caco-2 Permeability | 1.4807 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4263 | LD50, mol/kg |
| Fish Toxicity | 1.4833 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7788 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Corn(Maize) | Japan | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Serum and whole blood Zn, Cu and Mn profiles and their relation to redox statusin lung cancer patients. | J Trace Elem Med Biol | 2018 Jan | 29173487 |
| Evaluation and validation of a multi-residue method based on biochip technologyfor the simultaneous screening of six families of antibiotics in muscle andaquaculture products. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2016 | 26612266 |
| Effect of short-term zinc supplementation on zinc and selenium tissuedistribution and serum antioxidant enzymes. | Acta Sci Pol Technol Aliment | 2015 Jul-Sep | 28068034 |
| Validation of ELISA test kits for detection of beta-agonist residues in meat. | Southeast Asian J Trop Med Public Health | 2004 Jun | 15691160 |
| [Dietary antioxidants and total antioxidant status in children with nephroticsyndrome]. | Pol Merkur Lekarski | 2001 Apr | 11434165 |
| [Levels of Cu, Zn, Se and their relation to levels of ceruloplasmin and theactivity of antioxidative enzymes]. | Bratisl Lek Listy | 1997 Jan | 9264806 |