Fluoroimide
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Basic Info
| Common Name | Fluoroimide(F06199) |
| 2D Structure | |
| FRCD ID | F06199 |
| CAS Number | 41205-21-4 |
| PubChem CID | 93228 |
| Formula | C10H4Cl2FNO2 |
| IUPAC Name | 3,4-dichloro-1-(4-fluorophenyl)pyrrole-2,5-dione |
| InChI Key | IPENDKRRWFURRE-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H |
| Canonical SMILES | C1=CC(=CC=C1N2C(=O)C(=C(C2=O)Cl)Cl)F |
| Isomeric SMILES | C1=CC(=CC=C1N2C(=O)C(=C(C2=O)Cl)Cl)F |
| Synonyms |
Spartcide
3,4-Dichloro-1-(4-fluorophenyl)-1H-pyrrole-2,5-dione
Fluoroimide
Fluoromide
41205-21-4
Spat
MK 23
N-p-Fluorophenyl-2,3-dichloromaleimide
2,3-Dichloro-N-4-fluorophenylmaleimide
UNII-2RA6KRO7U9
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolines |
| Subclass | Phenylpyrrolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-phenylpyrroline - Nitrogen mustard - Fluorobenzene - Halobenzene - Maleimide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Vinylogous halide - Pyrrole - Carboxylic acid derivative - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 260.045 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 351 |
| Monoisotopic Mass | 258.96 |
| Exact Mass | 258.96 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9977 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5862 |
| P-glycoprotein Substrate | Non-substrate | 0.8838 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8351 |
| Non-inhibitor | 0.9215 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8599 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5776 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8054 |
| CYP450 2D6 Substrate | Non-substrate | 0.8434 |
| CYP450 3A4 Substrate | Substrate | 0.5050 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7086 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7099 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7865 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5422 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7479 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5331 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9527 |
| Non-inhibitor | 0.8040 | |
| AMES Toxicity | Non AMES toxic | 0.6713 |
| Carcinogens | Non-carcinogens | 0.7286 |
| Fish Toxicity | High FHMT | 0.9423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9908 |
| Honey Bee Toxicity | Low HBT | 0.8243 |
| Biodegradation | Not ready biodegradable | 0.9868 |
| Acute Oral Toxicity | IV | 0.6316 |
| Carcinogenicity (Three-class) | Non-required | 0.4090 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9971 | LogS |
| Caco-2 Permeability | 1.5832 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7756 | LD50, mol/kg |
| Fish Toxicity | 0.7716 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6017 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Grapefruit | Japan | 0.04ppm | |||
| Orange(Including Navel Orange) | Japan | 0.04ppm | |||
| Rapeseeds | Japan | 0.04ppm | |||
| Other Herbs | Japan | 0.04ppm | |||
| Hop | Japan | 0.04ppm | |||
| Cacao Beans | Japan | 0.04ppm | |||
| Coffee Beans | Japan | 0.04ppm | |||
| Other Nuts | Japan | 0.04ppm | |||
| Walnut | Japan | 0.04ppm | |||
| Almond | Japan | 0.04ppm | |||
| Pecan | Japan | 0.04ppm | |||
| Chestnut | Japan | 0.04ppm | |||
| Ginkgo Nut | Japan | 0.04ppm | |||
| Other Oil Seeds | Japan | 0.04ppm | |||
| Cotton Seeds | Japan | 0.04ppm | |||
| Safflower Seeds | Japan | 0.04ppm | |||
| Sesame Seeds | Japan | 0.04ppm | |||
| Sunflower Seeds | Japan | 0.04ppm | |||
| Other Fruits | Japan | 0.04ppm | |||
| Date | Japan | 0.04ppm |