Fthalide
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Fthalide(F05699) |
| 2D Structure | |
| FRCD ID | F05699 |
| CAS Number | 27355-22-2 |
| PubChem CID | 33791 |
| Formula | C8H2Cl4O2 |
| IUPAC Name | 4,5,6,7-tetrachloro-3H-2-benzofuran-1-one |
| InChI Key | NMWKWBPNKPGATC-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 |
| Canonical SMILES | C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1 |
| Isomeric SMILES | C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1 |
| Synonyms |
tetrachlorophthalide
Fthalide
4,5,6,7-TETRACHLOROPHTHALIDE
Rabcide
Bayer 96610
27355-22-2
KF-32
Phthalide, 4,5,6,7-tetrachloro-
1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-
4,5,6,7-Tetrachlorophthalidefthalide
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Aryl chloride - Aryl halide - Benzenoid - Vinylogous halide - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 271.902 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 260 |
| Monoisotopic Mass | 269.881 |
| Exact Mass | 271.878 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7302 |
| P-glycoprotein Substrate | Non-substrate | 0.8085 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9580 |
| Non-inhibitor | 0.9809 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8339 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4995 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7958 |
| CYP450 2D6 Substrate | Non-substrate | 0.8654 |
| CYP450 3A4 Substrate | Non-substrate | 0.6644 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7946 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5915 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6128 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9432 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8224 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9409 |
| Non-inhibitor | 0.9659 | |
| AMES Toxicity | Non AMES toxic | 0.6815 |
| Carcinogens | Non-carcinogens | 0.8964 |
| Fish Toxicity | High FHMT | 0.9399 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9946 |
| Honey Bee Toxicity | High HBT | 0.7557 |
| Biodegradation | Not ready biodegradable | 0.7475 |
| Acute Oral Toxicity | IV | 0.6142 |
| Carcinogenicity (Three-class) | Non-required | 0.5287 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6913 | LogS |
| Caco-2 Permeability | 1.8007 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0426 | LD50, mol/kg |
| Fish Toxicity | 0.4441 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3800 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 1ppm | |||
| Rice | Korea | 1ppm |