| Record Information |
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| Version | 1.0 |
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| Creation Date | 2013-04-25 07:56:54 UTC |
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| Update Date | 2016-11-09 01:08:59 UTC |
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| Accession Number | CHEM002889 |
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| Identification |
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| Common Name | Tebuthiuron |
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| Class | Small Molecule |
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| Description | Tebuthiuron is a nonselective broad spectrum herbicide of the urea class. It is used in a number of herbicides manufactured by Dow AgroSciences, and is sold under several trade names, depending on the formulation. It is used to control weeds, woody and herbaceous plants, and sugar cane. It is absorbed by the roots and transported to the leaves, where it inhibits photosynthesis. |
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| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- My Exposome Chemicals
- STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Amine
- Herbicide
- Organic Compound
- Pesticide
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1-(5-Tert-butyl-1,3,4-thiadiazol-2-yl)-1,3- dimethylurea | MeSH |
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| Chemical Formula | C9H16N4OS |
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| Average Molecular Mass | 228.315 g/mol |
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| Monoisotopic Mass | 228.104 g/mol |
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| CAS Registry Number | 34014-18-1 |
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| IUPAC Name | 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea |
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| Traditional Name | tebuthiuron |
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| SMILES | CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C |
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| InChI Identifier | InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) |
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| InChI Key | HBPDKDSFLXWOAE-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1,3,4-thiadiazol-2-ylureas. These are aromatic compounds containing a 1,3,4-thiadiazole ring, which is substituted at the 2-position with urea. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Thiadiazoles |
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| Direct Parent | 1,3,4-thiadiazol-2-ylureas |
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| Alternative Parents | |
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| Substituents | - 1,3,4-thiadiazol-2-ylurea
- Heteroaromatic compound
- Urea
- Carbonic acid derivative
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | splash10-00fr-1950000000-32d3de3b3ee624f4f9ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0900000000-6f4dc23f964ad7036807 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-8900000000-ff70f1dc9d8772a44cb4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0159-7920000000-7a5292f938080530ed67 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0mbd-4910000000-6f6b4d927a6ca5320e43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bu0-9300000000-57a2e56375f130859732 | Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-9700000000-d3a350aa67b226616ecb | 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 | Tebuthiuron |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5383 |
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| Kegg Compound ID | C18436 |
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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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