Pethoxamid
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Basic Info
| Common Name | Pethoxamid(F06316) |
| 2D Structure | |
| FRCD ID | F06316 |
| CAS Number | 106700-29-2 |
| PubChem CID | 6450826 |
| Formula | C16H22ClNO2 |
| IUPAC Name | 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide |
| InChI Key | CSWIKHNSBZVWNQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 |
| Canonical SMILES | CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 |
| Isomeric SMILES | CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 |
| Synonyms |
Pethoxamid
106700-29-2
pethoxamide
UNII-352ZYP854D
CHEBI:83523
352ZYP854D
2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
Pethoxamid [ISO]
SCHEMBL114497
AC1O52F6
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 295.807 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 331 |
| Monoisotopic Mass | 295.134 |
| Exact Mass | 295.134 |
| XLogP | 3.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.8731 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5723 |
| P-glycoprotein Substrate | Substrate | 0.6444 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6576 |
| Non-inhibitor | 0.7064 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6492 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6007 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7827 |
| CYP450 2D6 Substrate | Non-substrate | 0.7773 |
| CYP450 3A4 Substrate | Substrate | 0.7150 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5280 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8345 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7258 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5804 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6483 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5686 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8062 |
| Non-inhibitor | 0.6410 | |
| AMES Toxicity | Non AMES toxic | 0.5420 |
| Carcinogens | Non-carcinogens | 0.5646 |
| Fish Toxicity | High FHMT | 0.8271 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9956 |
| Honey Bee Toxicity | Low HBT | 0.6379 |
| Biodegradation | Not ready biodegradable | 0.7136 |
| Acute Oral Toxicity | III | 0.7232 |
| Carcinogenicity (Three-class) | Non-required | 0.5637 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0280 | LogS |
| Caco-2 Permeability | 1.3973 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2507 | LD50, mol/kg |
| Fish Toxicity | 0.8875 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4532 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.01* | 16/08/2016 | |
| Papayas (Akee apples, Feijoas/pineapple guavas, Langsats/lanzones/longkongs, Mangosteens, Naranjillas/lulos, Paw paws, Tamarillos,) | 0163040 | European Union | 0.01* | 16/08/2016 | |
| Peaches (Flat peaches/saturn peaches/paraguayas, Nectarines, Other hybrids of Persica vulgaris; syn: Prunus persica, not elsewhere mentioned,) | 0140030 | European Union | 0.01* | 16/08/2016 | |
| Plums (American plums, Beach plums, Cherry plums /myrabolans, Chickasaw plums, Chinese jujubes/red dates/Chinese dates, Damsons/ bullaces, Gages/greengages/Reine Claudes, Japanese plums, Klamath pl... | 0140040 | European Union | 0.01* | 16/08/2016 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 16/08/2016 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 16/08/2016 | |
| (e) other fruiting vegetables | 0239000 | European Union | 0.01* | 16/08/2016 | |
| Brassica vegetables (excluding brassica roots and brassica baby leaf crops) | 0240000 | European Union | 0.01* | 16/08/2016 | |
| Kales (Borecoles/collards greens/curly kales, Cow cabbages/stem kales, Cow cabbages/Jersey kales, Kohlrabies leaves (6), Rape kales/Siberian kales, Portuguese kales/tronchuda kales/Portuguese cabba... | 0243020 | European Union | 0.01* | 16/08/2016 | |
| Borage seeds (Corn gromwell seeds, Evening primrose seeds, Honesty seeds, Honesty seeds, Perilla seeds, Purple viper's bugloss seeds,) | 0401120 | European Union | 0.01* | 16/08/2016 | |
| Fat | 1014020 | European Union | 0.01* | 16/08/2016 | |
| Edible offals (other than liver and kidney) | 1015050 | European Union | 0.01* | 16/08/2016 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.01* | 16/08/2016 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 16/08/2016 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 16/08/2016 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 16/08/2016 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 16/08/2016 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 16/08/2016 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 16/08/2016 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 16/08/2016 |