Fenazaquin
(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 | Fenazaquin(F05883) |
| 2D Structure | |
| FRCD ID | F05883 |
| CAS Number | 120928-09-8 |
| PubChem CID | 86356 |
| Formula | C20H22N2O |
| IUPAC Name | 4-[2-(4-tert-butylphenyl)ethoxy]quinazoline |
| InChI Key | DMYHGDXADUDKCQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 |
| Canonical SMILES | CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 |
| Isomeric SMILES | CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 |
| Synonyms |
4-[2-(4-tert-butylphenyl)ethoxy]quinazoline
Fenazaquin
120928-09-8
Fenazaquin [ISO]
4-tert-Butylphenethylquinazolin-4-yl ether
UNII-DK5Q534WEE
4-(4-(tert-Butyl)phenethoxy)quinazoline
DK5Q534WEE
CHEBI:38593
DMYHGDXADUDKCQ-UHFFFAOYSA-N
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinazolines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazoline - Phenylpropane - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 306.409 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 357 |
| Monoisotopic Mass | 306.173 |
| Exact Mass | 306.173 |
| XLogP | 5.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9869 |
| Human Intestinal Absorption | HIA+ | 0.9793 |
| Caco-2 Permeability | Caco2+ | 0.5053 |
| P-glycoprotein Substrate | Non-substrate | 0.5982 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5852 |
| Non-inhibitor | 0.9147 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7252 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8444 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7439 |
| CYP450 2D6 Substrate | Non-substrate | 0.7107 |
| CYP450 3A4 Substrate | Substrate | 0.6856 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7788 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5305 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9076 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6003 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9333 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5403 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9783 |
| Non-inhibitor | 0.8290 | |
| AMES Toxicity | Non AMES toxic | 0.6971 |
| Carcinogens | Non-carcinogens | 0.9441 |
| Fish Toxicity | Low FHMT | 0.7318 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8951 |
| Honey Bee Toxicity | Low HBT | 0.5224 |
| Biodegradation | Not ready biodegradable | 0.9934 |
| Acute Oral Toxicity | II | 0.7438 |
| Carcinogenicity (Three-class) | Non-required | 0.5831 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2649 | LogS |
| Caco-2 Permeability | 1.4207 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.3218 | LD50, mol/kg |
| Fish Toxicity | 1.3570 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7502 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| PRODUCTS OF ANIMAL ORIGIN -TERRESTRIAL ANIMALS | 1000000 | European Union | 0.01* | 10/10/2010 | |
| Others (2) | 0231990 | European Union | 0.01* | 10/10/2010 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.5 | 10/10/2010 | |
| Citrus fruits | 0110000 | European Union | 0.5 | 10/10/2010 | |
| Cucumbers (Armenian cucumbers, Dosakayi/Indian curry cucumbers,) | 0232010 | European Union | 0.2 | 10/10/2010 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.5 | 10/10/2010 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.5 | 10/10/2010 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.5 | 10/10/2010 | |
| Others (2) | 0252990 | European Union | 0.01* | 10/10/2010 | |
| Others (2) | 0110990 | European Union | 0.5 | 10/10/2010 | |
| Tree nuts | 0120000 | European Union | 0.01* | 10/10/2010 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 10/10/2010 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 10/10/2010 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 10/10/2010 | |
| Chestnuts | 0120040 | European Union | 0.01* | 10/10/2010 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 10/10/2010 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 10/10/2010 | |
| Macadamias | 0120070 | European Union | 0.01* | 10/10/2010 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 10/10/2010 | |
| Pistachios | 0120100 | European Union | 0.01* | 10/10/2010 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Development of magnetic dispersive solid phase extraction using toner powder asan efficient and economic sorbent in combination with dispersive liquid-liquidmicroextraction for extraction of some widely used pesticides in fruit juices. | J Chromatogr A | 2018 Jan 12 | 29174132 |
| Effect of household processing on fenazaquin residues in okra fruits. | Bull Environ Contam Toxicol | 2010 Feb | 19847374 |
| Exposure to pesticides residues from consumption of Italian blood oranges. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2009Jul | 19680977 |
| Antimutagenic and antigenotoxic effects of vegetable matrices on the activity of pesticides. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2009Jul | 19680980 |
| Ionic liquid based dispersive liquid-liquid microextraction for the extraction ofpesticides from bananas. | J Chromatogr A | 2009 Oct 23 | 19700165 |
| Pesticide extraction from table grapes and plums using ionic liquid baseddispersive liquid-liquid microextraction. | Anal Bioanal Chem | 2009 Dec | 19779926 |
| Investigation in tea on fate of fenazaquin residue and its transfer in brew. | Food Chem Toxicol | 2006 Apr | 16637110 |
| Investigation in tea on fate of fenazaquin residue and its transfer in brew. | Food Chem Toxicol | 2004 Mar | 14871583 |