Butanone
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Basic Info
| Common Name | Butanone(F05466) |
| 2D Structure | |
| Description | Butanone occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts. The known health effects to people from exposure to butanone are irritation of the nose, throat, skin, and eyes. (wikipedia). |
| FRCD ID | F05466 |
| CAS Number | 78-93-3 |
| PubChem CID | 6569 |
| Formula | C4H8O |
| IUPAC Name | butan-2-one |
| InChI Key | ZWEHNKRNPOVVGH-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 |
| Canonical SMILES | CCC(=O)C |
| Isomeric SMILES | CCC(=O)C |
| Wikipedia | Butanone |
| Synonyms |
METHYL ETHYL KETONE
Methylethylketone
2-Butanone
Butan-2-one
Butanone
78-93-3
Ethyl methyl ketone
Methylethyl ketone
Meetco
Methyl acetone
|
| Classifies |
Plant Toxin
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 72.107 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 38.9 |
| Monoisotopic Mass | 72.058 |
| Exact Mass | 72.058 |
| XLogP | 0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9869 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.8191 |
| P-glycoprotein Substrate | Non-substrate | 0.7816 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8578 |
| Non-inhibitor | 0.9448 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9320 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5735 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8551 |
| CYP450 2D6 Substrate | Non-substrate | 0.8962 |
| CYP450 3A4 Substrate | Non-substrate | 0.7249 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5984 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9522 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9207 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9732 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8901 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9308 |
| Non-inhibitor | 0.9368 | |
| AMES Toxicity | Non AMES toxic | 0.9541 |
| Carcinogens | Carcinogens | 0.7982 |
| Fish Toxicity | Low FHMT | 0.7100 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7776 |
| Honey Bee Toxicity | High HBT | 0.7879 |
| Biodegradation | Ready biodegradable | 0.8825 |
| Acute Oral Toxicity | III | 0.7942 |
| Carcinogenicity (Three-class) | Non-required | 0.6582 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2826 | LogS |
| Caco-2 Permeability | 1.5198 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4524 | LD50, mol/kg |
| Fish Toxicity | 3.1856 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2179 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Necrotic enteritis challenge and high dietary sodium level affect odorantcomposition or emission from broilers. | Poult Sci | 2018 Jan 1 | 29077885 |
| Quantitative physiology and aroma formation of a dairy Lactococcus lactis atnear-zero growth rates. | Food Microbiol | 2018 Aug | 29526206 |
| Cigarette Smoking Condensate Disrupts Endoplasmic Reticulum-Golgi Network Homeostasis Through GOLPH3 Expression in Normal Lung Epithelial Cells. | Nicotine Tob Res | 2016 Sep | 27611309 |
| Laccase oxidation and removal of toxicants released during combustion processes. | Chemosphere | 2016 Feb | 26408262 |
| Raspberry ketone in food supplements--High intake, few toxicity data--A cause for safety concern? | Regul Toxicol Pharmacol | 2015 Oct | 26160596 |
| Effect-directed analysis of fresh and dried elderberry (Sambucus nigra L.) viahyphenated planar chromatography. | J Chromatogr A | 2015 Dec 24 | 26643726 |
| On-line headspace-multicapillary column-ion mobility spectrometry hyphenation as a tool for the determination of off-flavours in foods. | J Chromatogr A | 2014 Mar 14 | 24529959 |
| Decreased tobacco-specific nitrosamines by microbial treatment with Bacillus amyloliquefaciens DA9 during the air-curing process of burley tobacco. | J Agric Food Chem | 2014 Dec 31 | 25514373 |
| Monitoring the effect of high pressure and transglutaminase treatment of milk on the evolution of flavour compounds during lactic acid fermentation usingPTR-ToF-MS. | Food Chem | 2013 Jun 15 | 23497871 |
| Oral adherence monitoring using a breath test to supplement highly activeantiretroviral therapy. | AIDS Behav | 2013 Jan | 23001413 |
| A comparison of different dilute solution explosions pretreatment for conversion of distillers' grains into ethanol. | Prep Biochem Biotechnol | 2013 | 23215651 |
| Pretreatment of rice straw using a butanone or an acetaldehyde dilute solutionexplosion for producing ethanol. | Appl Biochem Biotechnol | 2012 Apr | 22371064 |
| Brown and black grease suitability for incorporation into feeds and suitabilityfor biofuels. | J Food Prot | 2012 Apr | 22488062 |
| Modulation of protein fermentation does not affect fecal water toxicity: a randomized cross-over study in healthy subjects. | PLoS One | 2012 | 23285019 |
| Volatile flavor compounds in yogurt: a review. | Crit Rev Food Sci Nutr | 2010 Nov | 21108074 |
| Differentiation of closely related fungi by electronic nose analysis. | J Food Sci | 2007 Aug | 17995685 |
| Analysis of ingested material and urine by GC-MS and 1H NMR spectroscopy:poisoning of an adult with adulterated soda. | J Anal Toxicol | 2006 Mar | 16620537 |
| [Spectrophotometric method for the determination of water in organic solvents]. | Guang Pu Xue Yu Guang Pu Fen Xi | 2004 Jan | 15768994 |
| Proteolysis, volatile compounds, and sensory evaluation in Hispánico cheesemanufactured with the addition of a thermophilic adjunct culture, nisin, andcalcium alginate-nisin microparticles. | J Dairy Sci | 2003 Oct | 14594220 |
| Volatile compounds in Hispánico cheese manufactured using a mesophilic starter, athermophilic starter, and bacteriocin-producing Lactococcus lactis subsp. lactis INIA 415. | J Agric Food Chem | 2002 Nov 6 | 12405771 |
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 ]