Record Information |
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Version | 2.0 |
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Creation Date | 2013-04-25 07:56:54 UTC |
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Update Date | 2014-12-24 20:26:34 UTC |
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Accession Number | T3D3917 |
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Identification |
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Common Name | Pyrithiobac-sodium |
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Class | Small Molecule |
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Description | Pyrithiobac-sodium is a post-emergence herbicide for the control of broad-leaved weeds in cotton and other crops. It has a high aqueous solubility, is non-volatile and, based on its chemical properties, it is very mobile and has high potential to leach to groundwater. It is generally moderately persistent in soil systems but tends to be non-persistent in aquatic systems. It has a low mammalian toxicity but may bioaccumulate. |
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Compound Type | - Ester
- Ether
- Herbicide
- Organic Compound
- Organochloride
- Pesticide
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | Pyrithiobac sodium |
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Chemical Formula | C13H10ClN2NaO4S |
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Average Molecular Mass | 348.737 g/mol |
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Monoisotopic Mass | 347.995 g/mol |
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CAS Registry Number | 123343-16-8 |
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IUPAC Name | sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate |
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Traditional Name | sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate |
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SMILES | [Na+].COC1=CC(OC)=NC(SC2=C(C([O-])=O)C(Cl)=CC=C2)=N1 |
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InChI Identifier | InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1 |
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InChI Key | InChIKey=CNILNQMBAHKMFS-UHFFFAOYSA-M |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2-pyrimidinylthiobenzoic acids. These are benzoic acids that carry a 2-thiopyrimidine at the 2-position of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | 2-pyrimidinylthiobenzoic acids |
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Alternative Parents | |
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Substituents | - 2-pyrimidinylthiobenzoic acid
- Diarylthioether
- O-sulfanylbenzoic acid
- O-sulfanylbenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 2-halobenzoic acid
- Halobenzoic acid
- Aryl thioether
- Thiophenol ether
- 1-carboxy-2-haloaromatic compound
- Benzoyl
- Chlorobenzene
- Halobenzene
- Alkyl aryl ether
- Vinylogous thioester
- Pyrimidine
- Aryl chloride
- Aryl halide
- Heteroaromatic compound
- Vinylogous halide
- Carboxylic acid salt
- Azacycle
- Organic metal halide
- Organic alkali metal salt
- Carboxylic acid
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Thioether
- Sulfenyl compound
- Carboxylic acid derivative
- Organopnictogen compound
- Organic salt
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Organic nitrogen compound
- Organic oxygen compound
- Organic zwitterion
- Organic sodium salt
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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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 | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available | LogP | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ot-0319000000-182d70c8865e27dff8a2 | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054w-2329000000-896139ddf5b8748957d6 | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-9400000000-bde5d067221e3893b6bc | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0005-0069000000-557fbbcc9780f5534335 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052g-3094000000-59897cfb95e4c80acde0 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9310000000-20153c3f3010116ea1ae | 2019-02-23 | View 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) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | This is a man-made compound that is used as a pesticide. |
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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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Normal Concentrations |
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| Not Available |
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Abnormal 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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PubChem Compound ID | 23682187 |
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ChEMBL ID | Not Available |
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ChemSpider ID | 82877 |
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KEGG ID | C18805 |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | Not Available |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | T3D3917.pdf |
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General References | Not Available |
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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