| Record Information |
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| Version | 1.0 |
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| Creation Date | 2014-08-29 06:51:42 UTC |
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| Update Date | 2016-11-09 01:09:09 UTC |
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| Accession Number | CHEM003459 |
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| Identification |
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| Common Name | Dithiopyr |
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| Class | Small Molecule |
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| Description | Dithiopyr is a chemical used as a pre-emergent herbicide used to prevent crabgrass seeds from sprouting in the spring. Dithiopyr may alter microtubule polymerization and stability by interacting with microtubule associated proteins and/or microtubule organizing centers rather than interaction directly with tubulin. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Ester
- Ether
- Herbicide
- Household Toxin
- Organic Compound
- Organofluoride
- Pesticide
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C15H16F5NO2S2 |
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| Average Molecular Mass | 401.415 g/mol |
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| Monoisotopic Mass | 401.054 g/mol |
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| CAS Registry Number | 97886-45-8 |
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| IUPAC Name | [6-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-2-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone |
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| Traditional Name | dithiopyr |
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| SMILES | CSC(=O)C1=C(CC(C)C)C(C(=O)SC)=C(N=C1C(F)F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 |
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| InChI Key | YUBJPYNSGLJZPQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Pyridinecarboxylic acids and derivatives |
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| Direct Parent | Pyridinecarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pyridine carboxylic acid or derivatives
- Heteroaromatic compound
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Carboxylic acid derivative
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Azacycle
- Organic oxygen compound
- Alkyl halide
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organopnictogen compound
- Alkyl fluoride
- Organic oxide
- Hydrocarbon derivative
- 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 |
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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 | splash10-0udi-0009700000-408df4aecad29ef0c335 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zfr-2009100000-e918f720fb4ca734bae9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ta-4049000000-3349a9b3bcaadd99aa26 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udj-6009500000-437c36e80bd37469ded6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uea-3009100000-4a1763273cfdf3ba65ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9006000000-53723b12b9ac826e30f6 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | 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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| 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 | Dithiopyr |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 91757 |
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| Kegg Compound ID | C18826 |
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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 | Not Available |
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