Cloquintocet
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Basic Info
| Common Name | Cloquintocet(F06127) |
| 2D Structure | |
| FRCD ID | F06127 |
| CAS Number | 88349-88-6 |
| PubChem CID | 15257197 |
| Formula | C11H8ClNO3 |
| IUPAC Name | 2-(5-chloroquinolin-8-yl)oxyacetic acid |
| InChI Key | ICJSJAJWTWPSBD-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H8ClNO3/c12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h1-5H,6H2,(H,14,15) |
| Canonical SMILES | C1=CC2=C(C=CC(=C2N=C1)OCC(=O)O)Cl |
| Isomeric SMILES | C1=CC2=C(C=CC(=C2N=C1)OCC(=O)O)Cl |
| Synonyms |
Cloquintocet
[(5-chloroquinolin-8-yl)oxy]acetic acid
88349-88-6
Cloquintocet [ISO]
2-[(5-chloroquinolin-8-yl)oxy]acetic acid
UNII-BPY57POY0L
BPY57POY0L
2-[(5-chloro-8-quinolyl)oxy]acetic acid
2-((5-chloroquinolin-8-yl)oxy)acetic acid
2-[(5-chloro-8-quinolinyl)oxy]acetic acid
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxyacetic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxyacetic acid derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Haloquinoline - Phenoxyacetate - Chloroquinoline - Quinoline - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 237.639 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 262 |
| Monoisotopic Mass | 237.019 |
| Exact Mass | 237.019 |
| 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+ | 0.9172 |
| Human Intestinal Absorption | HIA+ | 0.9921 |
| Caco-2 Permeability | Caco2+ | 0.5884 |
| P-glycoprotein Substrate | Non-substrate | 0.6178 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8923 |
| Non-inhibitor | 0.7693 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8344 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6467 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8091 |
| CYP450 2D6 Substrate | Non-substrate | 0.7938 |
| CYP450 3A4 Substrate | Non-substrate | 0.5756 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8065 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9493 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9513 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8945 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8778 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7020 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9736 |
| Non-inhibitor | 0.8486 | |
| AMES Toxicity | Non AMES toxic | 0.9227 |
| Carcinogens | Non-carcinogens | 0.9447 |
| Fish Toxicity | High FHMT | 0.7071 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9932 |
| Honey Bee Toxicity | Low HBT | 0.5096 |
| Biodegradation | Not ready biodegradable | 0.9632 |
| Acute Oral Toxicity | III | 0.7854 |
| Carcinogenicity (Three-class) | Non-required | 0.6384 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9483 | LogS |
| Caco-2 Permeability | 0.7521 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2121 | LD50, mol/kg |
| Fish Toxicity | 0.8728 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1024 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Wheat | Australia | 0.1mg/kg | |||
| Wheat | Australia | 0.05mg/kg |