| Record Information |
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| Version | 1.0 |
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| Creation Date | 2014-08-29 06:51:46 UTC |
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| Update Date | 2016-11-09 01:09:09 UTC |
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| Accession Number | CHEM003499 |
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| Identification |
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| Common Name | Terbacil |
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| Class | Small Molecule |
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| Description | Terbacil is a herbicide for control of annual grasses, broad-leaved weeds and some perennial weeds that is used on a range of crops including top fruit, lucerne and some herbs. Its mode of action is selective and absorbed mainly through the roots. |
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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 | - Ester
- Herbicide
- Organic Compound
- Organochloride
- Pesticide
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Terbacyl | MeSH | | 3-Tert-butyl-5-chloro-6-methyluracil | MeSH | | Terbacil monolithium salt | MeSH |
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| Chemical Formula | C9H13ClN2O2 |
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| Average Molecular Mass | 216.665 g/mol |
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| Monoisotopic Mass | 216.067 g/mol |
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| CAS Registry Number | 5902-51-2 |
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| IUPAC Name | 3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione |
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| Traditional Name | terbacil |
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| SMILES | CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C |
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| InChI Identifier | InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) |
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| InChI Key | NBQCNZYJJMBDKY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Halopyrimidines |
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| Alternative Parents | |
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| Substituents | - Halopyrimidine
- Pyrimidone
- Aryl chloride
- Aryl halide
- Hydropyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Urea
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- 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 | splash10-014i-0190000000-edcd29f83f0f45e35500 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03xr-1950000000-dea618512ce98c27e677 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9700000000-f52d442178850d93ff04 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1390000000-ffbfbb9f2e0912255f72 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-4390000000-ba2e33243ec4ae9526ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-eabf4f9cdb7c38c18239 | Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-03di-7900000000-710d72d6f8f2539b9891 | 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 22188 |
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| Kegg Compound ID | C10963 |
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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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