Benzovindiflupyr
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Basic Info
| Common Name | Benzovindiflupyr(F06253) |
| 2D Structure | |
| FRCD ID | F06253 |
| CAS Number | 1072957-71-1 |
| PubChem CID | 53491464 |
| Formula | C18H15Cl2F2N3O |
| IUPAC Name | None |
| InChI Key | CCCGEKHKTPTUHJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) |
| Canonical SMILES | CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl |
| Isomeric SMILES | CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl |
| Synonyms |
SCHEMBL178111
N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
Benzovindiflupyr
1072957-71-1
DTXSID8057930
CHEBI:83097
CCCGEKHKTPTUHJ-UHFFFAOYSA-N
AKOS027323808
3-difluoromethyl-1-methyl-1h-pyrazole-4-carboxylic acid (9-dichloromethylene-1,2,3,4-tetrahydro-1,4-methano-naphthalen-5-yl)-amide
N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Tetralins |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetralins |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Tetralin - Indane - Pyrazole-4-carboxamide - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Ketene acetal or derivatives - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Vinyl halide - Vinyl chloride - Chloroalkene - Haloalkene - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Organopnictogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 398.235 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 613 |
| Monoisotopic Mass | 397.056 |
| Exact Mass | 397.056 |
| XLogP | 4 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9693 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5529 |
| P-glycoprotein Substrate | Non-substrate | 0.7522 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7058 |
| Inhibitor | 0.8337 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6699 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6178 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6498 |
| CYP450 2D6 Substrate | Non-substrate | 0.8420 |
| CYP450 3A4 Substrate | Substrate | 0.7117 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8018 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6935 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6998 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7506 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7344 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9664 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9268 |
| Inhibitor | 0.5258 | |
| AMES Toxicity | AMES toxic | 0.5622 |
| Carcinogens | Non-carcinogens | 0.8448 |
| Fish Toxicity | High FHMT | 0.9944 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8879 |
| Honey Bee Toxicity | Low HBT | 0.8642 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6626 |
| Carcinogenicity (Three-class) | Non-required | 0.4312 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0530 | LogS |
| Caco-2 Permeability | 1.1987 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4868 | LD50, mol/kg |
| Fish Toxicity | 0.8576 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6867 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Citrus fruits | 0110000 | European Union | 0.01* | 05/06/2018 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 05/06/2018 | |
| 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* | 05/06/2018 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 05/06/2018 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 05/06/2018 | |
| 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* | 05/06/2018 | |
| Others (2) | 0110990 | European Union | 0.01* | 05/06/2018 | |
| Tree nuts | 0120000 | European Union | 0.01* | 05/06/2018 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 05/06/2018 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 05/06/2018 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 05/06/2018 | |
| Chestnuts | 0120040 | European Union | 0.01* | 05/06/2018 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 05/06/2018 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 05/06/2018 | |
| Macadamias | 0120070 | European Union | 0.01* | 05/06/2018 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 05/06/2018 | |
| 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* | 05/06/2018 | |
| Pistachios | 0120100 | European Union | 0.01* | 05/06/2018 | |
| Walnuts | 0120110 | European Union | 0.01* | 05/06/2018 | |
| Others (2) | 0120990 | European Union | 0.01* | 05/06/2018 |