| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:36:55 UTC |
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| Update Date | 2016-11-09 01:13:43 UTC |
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| Accession Number | CHEM008061 |
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| Identification |
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| Common Name | Benazolin-ethyl |
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| Class | Small Molecule |
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| Description | The ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Benazolin ethyl ester | ChEBI | | Ethyl 4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetate | ChEBI | | Ethyl 4-chloro-2-oxo-3(2H)-benzothiazoleacetate | ChEBI | | Ethyl 4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetic acid | Generator | | Ethyl 4-chloro-2-oxo-3(2H)-benzothiazoleacetic acid | Generator | | 4-Chloro-2-oxobenzothiazolin-3-ylacetic acid ethyl ester | MeSH | | Benazolin-ethyl | MeSH |
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| Chemical Formula | C11H10ClNO3S |
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| Average Molecular Mass | 271.720 g/mol |
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| Monoisotopic Mass | 271.007 g/mol |
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| CAS Registry Number | 25059-80-7 |
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| IUPAC Name | ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate |
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| Traditional Name | benazolin-ethyl |
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| SMILES | CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 |
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| InChI Identifier | InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 |
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| InChI Key | WQRCEBAZAUAUQC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Alpha amino acid esters |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- 1,3-benzothiazole
- Aryl chloride
- Aryl halide
- Benzenoid
- Azole
- Heteroaromatic compound
- Thiazole
- Carboxylic acid ester
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0190000000-d8d20531af2168c1e75e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00bi-1090000000-ea864e7fb735d9a7dce9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002r-2910000000-8c92e249e5ffed0bf3de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-2190000000-19dea568f3fb9ffb2ecd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-1590000000-71a7da0fde4042cbab66 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000y-9830000000-22f60b91c7ec198b5b08 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 132897 |
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| PubChem Compound ID | 3034351 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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