Pyridalyl
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Basic Info
| Common Name | Pyridalyl(F05927) |
| 2D Structure | |
| FRCD ID | F05927 |
| CAS Number | 179101-81-6 |
| PubChem CID | 11488729 |
| Formula | C18H14Cl4F3NO3 |
| IUPAC Name | 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine |
| InChI Key | AEHJMNVBLRLZKK-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 |
| Canonical SMILES | C1=CC(=NC=C1C(F)(F)F)OCCCOC2=C(C=C(C=C2Cl)OCC=C(Cl)Cl)Cl |
| Isomeric SMILES | C1=CC(=NC=C1C(F)(F)F)OCCCOC2=C(C=C(C=C2Cl)OCC=C(Cl)Cl)Cl |
| Synonyms |
AEHJMNVBLRLZKK-UHFFFAOYSA-N
2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine
pyridalyl
179101-81-6
UNII-QTD92Z2P2Z
QTD92Z2P2Z
CHEBI:38887
HSDB 7892
2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine
SCHEMBL83386
|
| 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 | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Ketene acetal or derivatives - Ether - Azacycle - Chloroalkene - Haloalkene - Vinyl chloride - Vinyl halide - Organoheterocyclic compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 491.109 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Complexity | 511 |
| Monoisotopic Mass | 488.968 |
| Exact Mass | 490.965 |
| XLogP | 7.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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+ | 0.9941 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5729 |
| P-glycoprotein Substrate | Non-substrate | 0.7064 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5715 |
| Non-inhibitor | 0.9512 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6477 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8480 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8493 |
| CYP450 2D6 Substrate | Non-substrate | 0.7437 |
| CYP450 3A4 Substrate | Substrate | 0.5963 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6555 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5065 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8831 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8059 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5433 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9193 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8168 |
| Non-inhibitor | 0.7446 | |
| AMES Toxicity | Non AMES toxic | 0.6559 |
| Carcinogens | Non-carcinogens | 0.9091 |
| Fish Toxicity | Low FHMT | 0.6579 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9977 |
| Honey Bee Toxicity | Low HBT | 0.5187 |
| Biodegradation | Not ready biodegradable | 0.9811 |
| Acute Oral Toxicity | III | 0.6612 |
| Carcinogenicity (Three-class) | Non-required | 0.5605 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7298 | LogS |
| Caco-2 Permeability | 1.4586 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6577 | LD50, mol/kg |
| Fish Toxicity | 0.6861 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1165 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Garlic | Japan | 0.02ppm | |||
| Onion | Japan | 0.02ppm | |||
| Other Spices | Japan | 0.02ppm | |||
| Other Herbs | Japan | 0.02ppm | |||
| Hop | Japan | 0.02ppm | |||
| Cacao Beans | Japan | 0.02ppm | |||
| Coffee Beans | Japan | 0.02ppm | |||
| Tea | Japan | 0.02ppm | |||
| Other Nuts | Japan | 0.02ppm | |||
| Walnut | Japan | 0.02ppm | |||
| Almond | Japan | 0.02ppm | |||
| Pecan | Japan | 0.02ppm | |||
| Chestnut | Japan | 0.02ppm | |||
| Ginkgo Nut | Japan | 0.02ppm | |||
| Other Oil Seeds | Japan | 0.02ppm | |||
| Rapeseeds | Japan | 0.02ppm | |||
| Cotton Seeds | Japan | 0.02ppm | |||
| Safflower Seeds | Japan | 0.02ppm | |||
| Sesame Seeds | Japan | 0.02ppm | |||
| Sunflower Seeds | Japan | 0.02ppm |