Terbacil
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Basic Info
| Common Name | Terbacil(F05443) |
| 2D Structure | |
| 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. |
| FRCD ID | F05443 |
| CAS Number | 5902-51-2 |
| PubChem CID | 22188 |
| Formula | C9H13ClN2O2 |
| IUPAC Name | 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione |
| InChI Key | NBQCNZYJJMBDKY-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) |
| Canonical SMILES | CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl |
| Isomeric SMILES | CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl |
| Synonyms |
Experimental herbicide 732
TERBACIL
Turbacil
5902-51-2
Geonter
Sinbar
3-tert-Butyl-5-chloro-6-methyluracil
Compound 732
Du Pont 732
Du Pont herbicide 732
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halopyrimidines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| 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 |
| Description | This compound 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.665 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 328 |
| Monoisotopic Mass | 216.067 |
| Exact Mass | 216.067 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9752 |
| Human Intestinal Absorption | HIA+ | 0.9882 |
| Caco-2 Permeability | Caco2+ | 0.5241 |
| P-glycoprotein Substrate | Non-substrate | 0.7648 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8216 |
| Non-inhibitor | 0.9755 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8951 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6637 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7491 |
| CYP450 2D6 Substrate | Non-substrate | 0.8430 |
| CYP450 3A4 Substrate | Substrate | 0.5372 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7565 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6721 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9425 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7452 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9289 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9105 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9606 |
| Non-inhibitor | 0.8402 | |
| AMES Toxicity | Non AMES toxic | 0.8982 |
| Carcinogens | Non-carcinogens | 0.8020 |
| Fish Toxicity | Low FHMT | 0.5131 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9295 |
| Honey Bee Toxicity | Low HBT | 0.8836 |
| Biodegradation | Not ready biodegradable | 0.9678 |
| Acute Oral Toxicity | III | 0.7871 |
| Carcinogenicity (Three-class) | Non-required | 0.6198 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5428 | LogS |
| Caco-2 Permeability | 1.4890 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1124 | LD50, mol/kg |
| Fish Toxicity | 1.8744 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8142 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Lime | Japan | 0.1ppm | |||
| Grapefruit | Japan | 0.1ppm | |||
| Other Herbs | Japan | 0.05ppm | |||
| Other Spices | Japan | 0.1ppm | |||
| Other Fruits | Japan | 0.1ppm | |||
| Passion Fruit | Japan | 0.1ppm | |||
| Mango | Japan | 0.1ppm | |||
| Guava | Japan | 0.1ppm | |||
| Pineapple | Japan | 0.1ppm | |||
| Avocado | Japan | 0.1ppm | |||
| Papaya | Japan | 0.1ppm | |||
| Banana | Japan | 0.1ppm | |||
| Japanese Persimmon | Japan | 0.1ppm | |||
| Water Melon | Japan | 0.4ppm | |||
| Almond | Japan | 0.5ppm | |||
| Pecan | Japan | 0.1ppm | |||
| Grape | Japan | 0.1ppm | |||
| Other Berries | Japan | 0.1ppm | |||
| Blueberry | Japan | 0.1ppm | |||
| Blackberry | Japan | 0.1ppm |
Targets
- General Function:
- Transmembrane signaling receptor activity
- Specific Function:
- Involved in lymphocyte proliferation and functions as a signal transmitting receptor in lymphocytes, natural killer (NK) cells, and platelets.
- Gene Name:
- CD69
- Uniprot ID:
- Q07108
- Molecular Weight:
- 22559.25 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
- Gene Name:
- CYP2B6
- Uniprot ID:
- P20813
- Molecular Weight:
- 56277.81 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Vitamin d 24-hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
- Gene Name:
- CYP1A1
- Uniprot ID:
- P04798
- Molecular Weight:
- 58164.815 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Transferase activity
- Specific Function:
- Synthesizes the second messagers cyclic ADP-ribose and nicotinate-adenine dinucleotide phosphate, the former a second messenger for glucose-induced insulin secretion. Also has cADPr hydrolase activity. Also moonlights as a receptor in cells of the immune system.
- Gene Name:
- CD38
- Uniprot ID:
- P28907
- Molecular Weight:
- 34328.145 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]