Butylate
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Basic Info
| Common Name | Butylate(F05392) |
| 2D Structure | |
| Description | Butylate is one of the pesticide compounds considered by the US EPA to have the greatest potential for leaching into groundwater (9). Butylate is only slightly soluble in water (46 micrograms/ml). It degrades fairly rapidly with a soil half life of 3 to 10 weeks in moist soils under aerobic conditions. The major routes of exposure to butylate are through the skin and by inhalation. Butylate is a thiocarbamate, a class of chemicals known for their tendency to irritate the skin and the mucous membranes of the respiratory tract. It may cause symptoms of scratchy throat, sneezing, and coughing when large amounts of dusts or spray are inhaled (4,7). Slight eye irritation can be caused by butylate, potentially leading to permanent eye damage [7,22]. Skin irritation was observed in rabbits topically exposed to 2000 mg of technical butylate (85.71% pure) for 24 hours. |
| FRCD ID | F05392 |
| CAS Number | 2008-41-5 |
| PubChem CID | 16181 |
| Formula | C11H23NOS |
| IUPAC Name | S-ethyl N,N-bis(2-methylpropyl)carbamothioate |
| InChI Key | BMTAFVWTTFSTOG-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 |
| Canonical SMILES | CCSC(=O)N(CC(C)C)CC(C)C |
| Isomeric SMILES | CCSC(=O)N(CC(C)C)CC(C)C |
| Synonyms |
S-Ethyl N,N-diisobutylthiocarbamate
Butylate
Butilate
2008-41-5
SUTAN
Diisocarb
Anelda
Aneldazine
Butylat
Tomahawk
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organosulfur compounds |
| Class | Thiocarbonyl compounds |
| Subclass | Thiocarbamic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiocarbamic acid derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thiocarbamic acid derivative - Carbonic acid derivative - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 217.371 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 159 |
| Monoisotopic Mass | 217.15 |
| Exact Mass | 217.15 |
| XLogP | 4.2 |
| 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+ | 0.9792 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.5843 |
| P-glycoprotein Substrate | Non-substrate | 0.7808 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7785 |
| Non-inhibitor | 0.8726 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8845 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6022 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8496 |
| CYP450 2D6 Substrate | Non-substrate | 0.8008 |
| CYP450 3A4 Substrate | Non-substrate | 0.5939 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6531 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7015 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9321 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7483 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9530 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9466 |
| Non-inhibitor | 0.8105 | |
| AMES Toxicity | Non AMES toxic | 0.8402 |
| Carcinogens | Carcinogens | 0.6198 |
| Fish Toxicity | High FHMT | 0.8932 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6500 |
| Honey Bee Toxicity | High HBT | 0.7568 |
| Biodegradation | Not ready biodegradable | 0.7693 |
| Acute Oral Toxicity | III | 0.8028 |
| Carcinogenicity (Three-class) | Non-required | 0.6313 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6179 | LogS |
| Caco-2 Permeability | 1.4329 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7664 | LD50, mol/kg |
| Fish Toxicity | 1.8190 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1455 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| (a) potatoes (Andigena,) | 0211000 | European Union | 0.01* | 26/04/2013 | |
| (b) tropical root and tuber vegetables | 0212000 | European Union | 0.01* | 26/04/2013 | |
| Cassava roots/manioc (Blue taros/blue tannias, Canna, Chayotes/christophines roots, Dasheen taros, Eddoe taros, Konjac roots, Tannias/arrowleaf elephant ears/tajer,) | 0212010 | European Union | 0.01* | 26/04/2013 | |
| Sweet potatoes | 0212020 | European Union | 0.01* | 26/04/2013 | |
| Yams (Amazonian yam beans/potato beans, American groundnuts tubers, Andean yam beans, Mexican yam beans,) | 0212030 | European Union | 0.01* | 26/04/2013 | |
| Arrowroots (Lotus roots, Chinese water chestnut,) | 0212040 | European Union | 0.01* | 26/04/2013 | |
| Others (2) | 0212990 | European Union | 0.01* | 26/04/2013 | |
| (c) other root and tuber vegetables except sugar beets | 0213000 | European Union | 0.01* | 26/04/2013 | |
| Beetroots | 0213010 | European Union | 0.01* | 26/04/2013 | |
| Carrots (Coloured carrots varieties, Baby carrots,) | 0213020 | European Union | 0.01* | 26/04/2013 | |
| Celeriacs/turnip rooted celeries | 0213030 | European Union | 0.01* | 26/04/2013 | |
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.01* | 26/04/2013 | |
| Jerusalem artichokes (Crosnes/Chinese artichokes, Mashua, Oca, Pale-leaf sunflower, Tuberous peas,) | 0213050 | European Union | 0.01* | 26/04/2013 | |
| Parsnips | 0213060 | European Union | 0.01* | 26/04/2013 | |
| Parsley roots/Hamburg roots parsley (Angelica roots, Burnet saxifrage roots, Lovage roots, Nettle roots, Other species of the genus Urtica, not elsewhere mentioned, Turnip-rooted chervils,) | 0213070 | European Union | 0.01* | 26/04/2013 | |
| Radishes (Black radishes/winter radishes/ 'Gros noir d'hiver', Daikon/japanese radishes, Maca roots, Small radishes, Tigernuts,) | 0213080 | European Union | 0.01* | 26/04/2013 | |
| Salsifies (Burdocks, Rampion roots, Scorzonera/black salsifies, Skirrets, Spanish salsifies,) | 0213090 | European Union | 0.01* | 26/04/2013 | |
| Swedes/rutabagas | 0213100 | European Union | 0.01* | 26/04/2013 | |
| Turnips (Tuberous-rooted mustards,) | 0213110 | European Union | 0.01* | 26/04/2013 | |
| Others (2) | 0213990 | European Union | 0.01* | 26/04/2013 |
Targets
- General Function:
- Temperature-gated cation channel activity
- Specific Function:
- Receptor-activated non-selective cation channel involved in detection of pain and possibly also in cold perception and inner ear function (PubMed:25389312, PubMed:25855297). Has a central role in the pain response to endogenous inflammatory mediators and to a diverse array of volatile irritants, such as mustard oil, cinnamaldehyde, garlic and acrolein, an irritant from tears gas and vehicule exhaust fumes (PubMed:25389312, PubMed:20547126). Is also activated by menthol (in vitro)(PubMed:25389312). Acts also as a ionotropic cannabinoid receptor by being activated by delta(9)-tetrahydrocannabinol (THC), the psychoactive component of marijuana (PubMed:25389312). May be a component for the mechanosensitive transduction channel of hair cells in inner ear, thereby participating in the perception of sounds. Probably operated by a phosphatidylinositol second messenger system (By similarity).
- Gene Name:
- TRPA1
- Uniprot ID:
- O75762
- Molecular Weight:
- 127499.88 Da
References
- Nilius B, Prenen J, Owsianik G: Irritating channels: the case of TRPA1. J Physiol. 2011 Apr 1;589(Pt 7):1543-9. doi: 10.1113/jphysiol.2010.200717. Epub 2010 Nov 15. [21078588 ]
- 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:
- Receptor binding
- Specific Function:
- Chemotactic for monocytes and T-lymphocytes. Binds to CXCR3.
- Gene Name:
- CXCL10
- Uniprot ID:
- P02778
- Molecular Weight:
- 10880.915 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:
- 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. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
- Gene Name:
- CYP2C9
- Uniprot ID:
- P11712
- Molecular Weight:
- 55627.365 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:
- Protein homodimerization activity
- Specific Function:
- Cytokine that plays an essential role in the regulation of survival, proliferation and differentiation of hematopoietic precursor cells, especially mononuclear phagocytes, such as macrophages and monocytes. Promotes the release of proinflammatory chemokines, and thereby plays an important role in innate immunity and in inflammatory processes. Plays an important role in the regulation of osteoclast proliferation and differentiation, the regulation of bone resorption, and is required for normal bone development. Required for normal male and female fertility. Promotes reorganization of the actin cytoskeleton, regulates formation of membrane ruffles, cell adhesion and cell migration. Plays a role in lipoprotein clearance.
- Gene Name:
- CSF1
- Uniprot ID:
- P09603
- Molecular Weight:
- 60178.885 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 ]