Cinidon-Ethyl
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Basic Info
| Common Name | Cinidon-Ethyl(F05655) |
| 2D Structure | |
| FRCD ID | F05655 |
| CAS Number | 142891-20-1 |
| PubChem CID | 5851439 |
| Formula | C19H17Cl2NO4 |
| IUPAC Name | ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate |
| InChI Key | NNKKTZOEKDFTBU-YBEGLDIGSA-N |
| InChI | InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10- |
| Canonical SMILES | CCOC(=O)C(=CC1=C(C=CC(=C1)N2C(=O)C3=C(C2=O)CCCC3)Cl)Cl |
| Isomeric SMILES | CCOC(=O)/C(=C/C1=C(C=CC(=C1)N2C(=O)C3=C(C2=O)CCCC3)Cl)/Cl |
| Synonyms |
ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]acrylate
Cinidon-ethyl
cinidon ethyl
142891-20-1
UNII-KXK8669936
KXK8669936
ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]prop-2-enoate
ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate
Cinidon-ethyl [ISO]
AC1NYCS8
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Cinnamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acid esters |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cinnamic acid ester - 1-phenylpyrroline - Isoindolone - Isoindole - Isoindole or derivatives - Chlorobenzene - Fatty acid ester - Halobenzene - Maleimide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid imide - Dicarboximide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Pyrrole - Pyrroline - Lactam - Carboxylic acid ester - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Haloalkene - Chloroalkene - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 394.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 657 |
| Monoisotopic Mass | 393.053 |
| Exact Mass | 393.053 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9690 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5098 |
| P-glycoprotein Substrate | Non-substrate | 0.5690 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5819 |
| Inhibitor | 0.6158 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7671 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6998 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8044 |
| CYP450 2D6 Substrate | Non-substrate | 0.8169 |
| CYP450 3A4 Substrate | Substrate | 0.6761 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5121 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6065 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8615 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6404 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7092 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7998 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9169 |
| Non-inhibitor | 0.5459 | |
| AMES Toxicity | Non AMES toxic | 0.6007 |
| Carcinogens | Non-carcinogens | 0.8740 |
| Fish Toxicity | High FHMT | 0.9997 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9971 |
| Honey Bee Toxicity | Low HBT | 0.7147 |
| Biodegradation | Not ready biodegradable | 0.9607 |
| Acute Oral Toxicity | III | 0.5968 |
| Carcinogenicity (Three-class) | Non-required | 0.4905 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9706 | LogS |
| Caco-2 Permeability | 0.9292 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1654 | LD50, mol/kg |
| Fish Toxicity | 0.1654 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9235 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Konjac | Japan | 0.05ppm | |||
| Yam | Japan | 0.05ppm | |||
| Kidney | 1014040 | European Union | 0.1* | 23/08/2017 | |
| (e) other fruiting vegetables | 0239000 | European Union | 0.05* | 23/08/2017 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.05* | 23/08/2017 | |
| Citrus fruits | 0110000 | European Union | 0.05* | 23/08/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.05* | 23/08/2017 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.05* | 23/08/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05* | 23/08/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05* | 23/08/2017 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.05* | 23/08/2017 | |
| Others (2) | 0110990 | European Union | 0.05* | 23/08/2017 | |
| Tree nuts | 0120000 | European Union | 0.05* | 23/08/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 23/08/2017 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 23/08/2017 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 23/08/2017 | |
| Chestnuts | 0120040 | European Union | 0.05* | 23/08/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 23/08/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 23/08/2017 | |
| Macadamias | 0120070 | European Union | 0.05* | 23/08/2017 |