Diflufenzopyr
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Basic Info
| Common Name | Diflufenzopyr(F05671) |
| 2D Structure | |
| FRCD ID | F05671 |
| CAS Number | 109293-97-2 |
| PubChem CID | 6125184 |
| Formula | C15H12F2N4O3 |
| IUPAC Name | 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid |
| InChI Key | IRJQWZWMQCVOLA-DNTJNYDQSA-N |
| InChI | InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+ |
| Canonical SMILES | CC(=NNC(=O)NC1=CC(=CC(=C1)F)F)C2=C(C=CC=N2)C(=O)O |
| Isomeric SMILES | C/C(=N\NC(=O)NC1=CC(=CC(=C1)F)F)/C2=C(C=CC=N2)C(=O)O |
| Synonyms |
HSDB 7010
2-(1-((((3,5-Difluorophenyl)amino)carbonyl)hydrazono)ethyl)-3-Pyridinecarboxylic acid
Diflufenzopyr
Diflufenzopyr [ISO]
Distinct
UNII-S0EIQ4F6KN
BAS 654H
SAN 835H
S0EIQ4F6KN
109293-97-2
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-phenylurea - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Semicarbazone - Pyridine - Heteroaromatic compound - Semicarbazide - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 334.283 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Complexity | 493 |
| Monoisotopic Mass | 334.088 |
| Exact Mass | 334.088 |
| XLogP | 1.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.6000 |
| Human Intestinal Absorption | HIA+ | 0.7914 |
| Caco-2 Permeability | Caco2- | 0.5738 |
| P-glycoprotein Substrate | Non-substrate | 0.6442 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7624 |
| Non-inhibitor | 0.9777 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9004 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8707 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6506 |
| CYP450 2D6 Substrate | Non-substrate | 0.8520 |
| CYP450 3A4 Substrate | Non-substrate | 0.6879 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5337 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6986 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8883 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7265 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7411 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8009 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9559 |
| Non-inhibitor | 0.8850 | |
| AMES Toxicity | Non AMES toxic | 0.6688 |
| Carcinogens | Non-carcinogens | 0.6270 |
| Fish Toxicity | High FHMT | 0.9716 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8795 |
| Honey Bee Toxicity | Low HBT | 0.9407 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6072 |
| Carcinogenicity (Three-class) | Non-required | 0.5973 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7249 | LogS |
| Caco-2 Permeability | 0.5796 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4378 | LD50, mol/kg |
| Fish Toxicity | 1.5125 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5887 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Almond | Japan | 0.05ppm | |||
| Pecan | Japan | 0.05ppm | |||
| Chestnut | Japan | 0.05ppm | |||
| Ginkgo Nut | Japan | 0.05ppm | |||
| Other Oil Seeds | Japan | 0.05ppm | |||
| Rapeseeds | Japan | 0.05ppm | |||
| Cotton Seeds | Japan | 0.05ppm | |||
| Safflower Seeds | Japan | 0.05ppm | |||
| Sesame Seeds | Japan | 0.05ppm | |||
| Sunflower Seeds | Japan | 0.05ppm | |||
| Other Fruits | Japan | 0.05ppm | |||
| Date | Japan | 0.05ppm | |||
| Passion Fruit | Japan | 0.05ppm | |||
| Mango | Japan | 0.05ppm | |||
| Guava | Japan | 0.05ppm | |||
| Pineapple | Japan | 0.05ppm | |||
| Avocado | Japan | 0.05ppm | |||
| Papaya | Japan | 0.05ppm | |||
| Kiwifruit | Japan | 0.05ppm | |||
| Banana | Japan | 0.05ppm |