Chlozolinate
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Basic Info
| Common Name | Chlozolinate(F06150) |
| 2D Structure | |
| FRCD ID | F06150 |
| CAS Number | 72391-46-9 |
| PubChem CID | 51574 |
| Formula | C13H11Cl2NO5 |
| IUPAC Name | ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate |
| InChI Key | IGUYEXXAGBDLLX-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3 |
| Canonical SMILES | CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C |
| Isomeric SMILES | CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C |
| Synonyms |
Chlozolinate [BSI:ISO]
Ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxooxazolidine-5-carboxylate
CHLOZOLINATE
Dichlozolinate
Manderol
Serinal
84332-86-5
72391-46-9
BRN 1156137
M 8164
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1,3-dichlorobenzene - Oxazolidinedione - Aryl chloride - Aryl halide - Oxazolidinone - Dicarboximide - Oxazolidine - Carbamic acid ester - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 332.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 462 |
| Monoisotopic Mass | 331.001 |
| Exact Mass | 331.001 |
| XLogP | 2.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9357 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.8082 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7780 |
| Inhibitor | 0.7580 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9430 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5106 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8342 |
| CYP450 2D6 Substrate | Non-substrate | 0.8609 |
| CYP450 3A4 Substrate | Substrate | 0.6108 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6395 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5508 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8467 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6379 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7345 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6261 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9897 |
| Non-inhibitor | 0.7995 | |
| AMES Toxicity | Non AMES toxic | 0.6526 |
| Carcinogens | Non-carcinogens | 0.7184 |
| Fish Toxicity | High FHMT | 0.9830 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9935 |
| Honey Bee Toxicity | Low HBT | 0.7713 |
| Biodegradation | Not ready biodegradable | 0.9947 |
| Acute Oral Toxicity | III | 0.7711 |
| Carcinogenicity (Three-class) | Non-required | 0.5176 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5495 | LogS |
| Caco-2 Permeability | 0.9544 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8990 | LD50, mol/kg |
| Fish Toxicity | 0.9601 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6007 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Duck | 1030020 | European Union | 0.01* | 30/12/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 30/12/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 30/12/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 30/12/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 30/12/2015 | |
| Geese | 1030030 | European Union | 0.01* | 30/12/2015 | |
| Others (2) | 0110990 | European Union | 0.01* | 30/12/2015 | |
| Tree nuts | 0120000 | European Union | 0.02* | 30/12/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 30/12/2015 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 30/12/2015 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 30/12/2015 | |
| Chestnuts | 0120040 | European Union | 0.02* | 30/12/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 30/12/2015 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.02* | 30/12/2015 | |
| Macadamias | 0120070 | European Union | 0.02* | 30/12/2015 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.02* | 30/12/2015 | |
| Pistachios | 0120100 | European Union | 0.02* | 30/12/2015 | |
| Walnuts | 0120110 | European Union | 0.02* | 30/12/2015 | |
| Others (2) | 0120990 | European Union | 0.02* | 30/12/2015 | |
| Pome fruits | 0130000 | European Union | 0.01* | 30/12/2015 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| A sensitive and selective method for the determination of selected pesticides in fruit by gas chromatography/mass spectrometry with negative chemical ionization. | J Chromatogr A | 2012 Nov 16 | 23058941 |
| Solid-phase microextraction for the gas chromatography mass spectrometricdetermination of oxazole fungicides in malt beverages. | Anal Bioanal Chem | 2008 Jun | 18344070 |
| Assessment of the stability of pesticides during cryogenic sample processing. 1. Apples. | J Agric Food Chem | 2002 Jan 30 | 11804510 |
| Multiresidue determination of 19 fungicides in processed fruits and vegetables bycapillary gas chromatography after gel permeation chromatography. | J AOAC Int | 1999 Sep-Oct | 10513021 |
| Inclusion of the fungicide chlozolinate in a multiresidue method. | J Chromatogr A | 1999 Oct 8 | 10544898 |