Record Information |
---|
Version | 2.0 |
---|
Creation Date | 2014-08-29 06:51:46 UTC |
---|
Update Date | 2014-12-24 20:26:52 UTC |
---|
Accession Number | T3D4539 |
---|
Identification |
---|
Common Name | Terbacil |
---|
Class | Small Molecule |
---|
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. |
---|
Compound Type | - Ester
- Herbicide
- Organic Compound
- Organochloride
- Pesticide
- Synthetic Compound
|
---|
Chemical Structure | |
---|
Synonyms | Synonym | 3-tert-butyl-5-chloro-6-methyluracil, 5-chloro-3-(1,1-dimethylethyl)-6-methyl-2,4(1H,3H)-pyrimidinedione |
|
---|
Chemical Formula | C9H13ClN2O2 |
---|
Average Molecular Mass | 216.665 g/mol |
---|
Monoisotopic Mass | 216.067 g/mol |
---|
CAS Registry Number | 5902-51-2 |
---|
IUPAC Name | 3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione |
---|
Traditional Name | terbacil |
---|
SMILES | CC1=C(Cl)C(=O)N(C(O)=N1)C(C)(C)C |
---|
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) |
---|
InChI Key | InChIKey=NBQCNZYJJMBDKY-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Diazines |
---|
Sub Class | Pyrimidines and pyrimidine derivatives |
---|
Direct Parent | Halopyrimidines |
---|
Alternative Parents | |
---|
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
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Exogenous |
---|
Cellular Locations | |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Appearance | White powder. |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available | LogP | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1390000000-ffbfbb9f2e0912255f72 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-4390000000-ba2e33243ec4ae9526ee | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-eabf4f9cdb7c38c18239 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0190000000-edcd29f83f0f45e35500 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03xr-1950000000-dea618512ce98c27e677 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9700000000-f52d442178850d93ff04 | 2016-08-03 | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-03di-7900000000-710d72d6f8f2539b9891 | 2014-09-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | Not Available | 2014-09-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental) | Not Available | 2014-09-23 | View Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
---|
Uses/Sources | This is a man-made compound that is used as a pesticide. |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
PubChem Compound ID | 22188 |
---|
ChEMBL ID | CHEMBL1901822 |
---|
ChemSpider ID | 20830 |
---|
KEGG ID | C10963 |
---|
UniProt ID | Not Available |
---|
OMIM ID | |
---|
ChEBI ID | Not Available |
---|
BioCyc ID | Not Available |
---|
CTD ID | Not Available |
---|
Stitch ID | Not Available |
---|
PDB ID | Not Available |
---|
ACToR ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | T3D4539.pdf |
---|
General References | Not Available |
---|
Gene Regulation |
---|
Up-Regulated Genes | Not Available |
---|
Down-Regulated Genes | Not Available |
---|