Hexazinone
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Basic Info
| Common Name | Hexazinone(F05083) |
| 2D Structure | |
| Description | Hexazinone is an organic compound that is used as a broad spectrum herbicide. It is a colorless solid. It exhibits some solubility in water but is highly soluble in most organic solvents except alkanes. A member of the triazine class herbicides, it is manufactured by DuPont and sold under the trade name Velpar. |
| FRCD ID | F05083 |
| CAS Number | 51235-04-2 |
| PubChem CID | 39965 |
| Formula | C12H20N4O2 |
| IUPAC Name | 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione |
| InChI Key | CAWXEEYDBZRFPE-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 |
| Canonical SMILES | CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C |
| Isomeric SMILES | CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C |
| Synonyms |
3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione
HEXAZINONE
51235-04-2
Velpar
Brushkiller
Velpar L
Velpar weed killer
Gridball
1,3,5-Triazine-2,4(1H,3H)-dione, 3-cyclohexyl-6-(dimethylamino)-1-methyl-
Caswell No. 271AA
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines - Tertiary alkylarylamines |
| Direct Parent | Dialkylarylamines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Dialkylarylamine - Amino-1,3,5-triazine - Aminotriazine - Triazinone - N-aliphatic s-triazine - Triazine - 1,3,5-triazine - Heteroaromatic compound - Urea - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.318 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 386 |
| Monoisotopic Mass | 252.159 |
| Exact Mass | 252.159 |
| XLogP | 1.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9625 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.5676 |
| P-glycoprotein Substrate | Non-substrate | 0.6252 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5702 |
| Non-inhibitor | 0.8948 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6732 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9168 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6948 |
| CYP450 2D6 Substrate | Non-substrate | 0.7314 |
| CYP450 3A4 Substrate | Substrate | 0.6209 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7388 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6623 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5713 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7719 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8188 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6172 |
| Inhibitor | 0.5514 | |
| AMES Toxicity | Non AMES toxic | 0.6494 |
| Carcinogens | Non-carcinogens | 0.8816 |
| Fish Toxicity | High FHMT | 0.8613 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7420 |
| Honey Bee Toxicity | Low HBT | 0.8837 |
| Biodegradation | Not ready biodegradable | 0.9716 |
| Acute Oral Toxicity | III | 0.7791 |
| Carcinogenicity (Three-class) | Non-required | 0.5943 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0745 | LogS |
| Caco-2 Permeability | 1.5833 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2050 | LD50, mol/kg |
| Fish Toxicity | 1.4859 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5157 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Study on Mobility, Distribution and Rapid Ion Mobility Spectrometry Detection of Seven Pesticide Residues in Cucumber, Apple, and Cherry Tomato. | J Agric Food Chem | 2017 Jan 11 | 27936707 |
| An assessment of direct and indirect effects of two herbicides on aquatic communities. | Environ Toxicol Chem | 2017 Aug | 28106287 |
| Leaching of Diuron, Hexazinone, and Sulfometuron-methyl Applied Alone and inMixture in Soils with Contrasting Textures. | J Agric Food Chem | 2017 Apr 5 | 28326783 |
| Fate of Tebuthiuron and Hexazinone in Green-Cane Harvesting System. | J Agric Food Chem | 2016 May 25 | 26731582 |
| How benthic diatoms within natural communities respond to eight common herbicides with different modes of action. | Sci Total Environ | 2016 Jul 1 | 27037885 |
| Ammonium chloride salting out extraction/cleanup for trace-level quantitativeanalysis in food and biological matrices by flow injection tandem massspectrometry. | Anal Chim Acta | 2013 Mar 20 | 23473245 |
| Removing hexazinone from groundwater with microbial bioreactors. | Curr Microbiol | 2012 May | 22302451 |
| Synthesis of pyrazole derivatives and their evaluation as photosynthetic electrontransport inhibitors. | J Agric Food Chem | 2004 Apr 7 | 15053526 |
| System-level responses of lake ecosystems to chemical stresses using exergy andstructural exergy as ecological indicators. | Chemosphere | 2002 Jan | 11827273 |
| Inorganic and organic clays as carriers for controlled release of the herbicidehexazinone. | J Agric Food Chem | 2002 Apr 10 | 11929292 |
| Influence of soil moisture on sorption and degradation of hexazinone and simazinein soil. | J Agric Food Chem | 1999 Sep | 10552740 |
| Determination of hexazinone and its metabolites in groundwater by capillaryelectrophoresis. | J Chromatogr A | 1998 Jan 16 | 9474788 |
Targets
- 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:
- Hydroxymethylglutaryl-coa synthase activity
- Specific Function:
- This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase.
- Gene Name:
- HMGCS2
- Uniprot ID:
- P54868
- Molecular Weight:
- 56634.915 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 d3 25-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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide (PubMed:11159812). Catalyzes 4-beta-hydroxylation of cholesterol. May catalyze 25-hydroxylation of cholesterol in vitro (PubMed:21576599).
- Gene Name:
- CYP3A4
- Uniprot ID:
- P08684
- Molecular Weight:
- 57342.67 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:
- Type iii transforming growth factor beta receptor binding
- Specific Function:
- Multifunctional protein that controls proliferation, differentiation and other functions in many cell types. Many cells synthesize TGFB1 and have specific receptors for it. It positively and negatively regulates many other growth factors. It plays an important role in bone remodeling as it is a potent stimulator of osteoblastic bone formation, causing chemotaxis, proliferation and differentiation in committed osteoblasts. Can promote either T-helper 17 cells (Th17) or regulatory T-cells (Treg) lineage differentiation in a concentration-dependent manner. At high concentrations, leads to FOXP3-mediated suppression of RORC and down-regulation of IL-17 expression, favoring Treg cell development. At low concentrations in concert with IL-6 and IL-21, leads to expression of the IL-17 and IL-23 receptors, favoring differentiation to Th17 cells.
- Gene Name:
- TGFB1
- Uniprot ID:
- P01137
- Molecular Weight:
- 44340.685 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 ]