4-Chlorophenoxy Acetate
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Basic Info
| Common Name | 4-Chlorophenoxy Acetate(F05830) |
| 2D Structure | |
| FRCD ID | F05830 |
| CAS Number | |
| PubChem CID | 21904224 |
| Formula | C8H7ClO3 |
| IUPAC Name | (4-chlorophenyl) ethaneperoxoate |
| InChI Key | DXXHHEGZUCEQCJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H7ClO3/c1-6(10)11-12-8-4-2-7(9)3-5-8/h2-5H,1H3 |
| Canonical SMILES | CC(=O)OOC1=CC=C(C=C1)Cl |
| Isomeric SMILES | CC(=O)OOC1=CC=C(C=C1)Cl |
| Synonyms |
4-chlorophenoxy acetate
SCHEMBL156135
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.591 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 152 |
| Monoisotopic Mass | 186.008 |
| Exact Mass | 186.008 |
| XLogP | 2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9470 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7103 |
| P-glycoprotein Substrate | Non-substrate | 0.7560 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9102 |
| Non-inhibitor | 0.9901 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9037 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8724 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8139 |
| CYP450 2D6 Substrate | Non-substrate | 0.8942 |
| CYP450 3A4 Substrate | Non-substrate | 0.5655 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6698 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8957 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9219 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6592 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9590 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8150 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9431 |
| Non-inhibitor | 0.9597 | |
| AMES Toxicity | Non AMES toxic | 0.7923 |
| Carcinogens | Non-carcinogens | 0.7020 |
| Fish Toxicity | High FHMT | 0.9521 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9756 |
| Honey Bee Toxicity | High HBT | 0.8164 |
| Biodegradation | Not ready biodegradable | 0.6415 |
| Acute Oral Toxicity | III | 0.9044 |
| Carcinogenicity (Three-class) | Non-required | 0.4286 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8470 | LogS |
| Caco-2 Permeability | 1.0840 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3103 | LD50, mol/kg |
| Fish Toxicity | 0.4017 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0925 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Tomato | Korea | 0.05ppm |