Carpropamid
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Basic Info
| Common Name | Carpropamid(F05663) |
| 2D Structure | |
| FRCD ID | F05663 |
| CAS Number | 104030-54-8 |
| PubChem CID | 153847 |
| Formula | C15H18Cl3NO |
| IUPAC Name | 2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide |
| InChI Key | RXDMAYSSBPYBFW-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) |
| Canonical SMILES | CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl |
| Isomeric SMILES | CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl |
| Synonyms |
2,2-Dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide
Carpropamid
104030-54-8
2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
Carpropamid [ISO]
D09FJW
AC1L4B6R
SCHEMBL22262
CHEBI:3434
DTXSID4057922
|
| 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 | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Chlorobenzene - Aryl chloride - Aryl halide - Fatty acyl - Cyclopropanecarboxylic acid or derivatives - Fatty amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl chloride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 334.665 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 379 |
| Monoisotopic Mass | 333.045 |
| Exact Mass | 333.045 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9962 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7057 |
| P-glycoprotein Substrate | Non-substrate | 0.7134 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8627 |
| Non-inhibitor | 0.9489 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9068 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5462 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8059 |
| CYP450 2D6 Substrate | Non-substrate | 0.8268 |
| CYP450 3A4 Substrate | Substrate | 0.5572 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5270 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6134 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5958 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8073 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5689 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7492 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9925 |
| Non-inhibitor | 0.8107 | |
| AMES Toxicity | Non AMES toxic | 0.8761 |
| Carcinogens | Non-carcinogens | 0.6253 |
| Fish Toxicity | High FHMT | 0.8230 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | Low HBT | 0.6464 |
| Biodegradation | Not ready biodegradable | 0.9947 |
| Acute Oral Toxicity | III | 0.6455 |
| Carcinogenicity (Three-class) | Non-required | 0.6236 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9997 | LogS |
| Caco-2 Permeability | 1.9699 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3081 | LD50, mol/kg |
| Fish Toxicity | 1.2862 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7920 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pear | Japan | 0.1ppm | |||
| Quince | Japan | 0.1ppm | |||
| Other Herbs | Japan | 0.1ppm | |||
| Other Spices | Japan | 0.1ppm | |||
| Hop | Japan | 0.1ppm | |||
| Cacao Beans | Japan | 0.1ppm | |||
| Coffee Beans | Japan | 0.1ppm | |||
| Tea | Japan | 0.1ppm | |||
| Other Nuts | Japan | 0.1ppm | |||
| Walnut | Japan | 0.1ppm | |||
| Almond | Japan | 0.1ppm | |||
| Pecan | Japan | 0.1ppm | |||
| Chestnut | Japan | 0.1ppm | |||
| Ginkgo Nut | Japan | 0.1ppm | |||
| Other Oil Seeds | Japan | 0.1ppm | |||
| Rapeseeds | Japan | 0.1ppm | |||
| Cotton Seeds | Japan | 0.1ppm | |||
| Safflower Seeds | Japan | 0.1ppm | |||
| Sesame Seeds | Japan | 0.1ppm | |||
| Sunflower Seeds | Japan | 0.1ppm |