Butan-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Butan-2-one |
| CAS number | 78-93-3 |
| COE number | 753 |
| JECFA number | 278 |
| Flavouring type | substances |
| FL No. | 07.053 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6569 |
| IUPAC Name | butan-2-one |
| InChI | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 |
| InChI Key | ZWEHNKRNPOVVGH-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C |
| Molecular Formula | C4H8O |
| Wikipedia | methyl ethyl ketone |
From Pubchem
Computed 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 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 72.058 |
| Exact Mass | 72.058 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| 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 |
From admetSAR
ADMET Predicted Profile --- Regression
| 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 |
From admetSAR
Toxicity Profile
| Route of Exposure | None |
|---|---|
| Mechanism of Toxicity | None |
| Metabolism | None |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | None |
| Health Effects | None |
| Treatment | None |
| Reference |
|
From T3DB
Taxonomic Classification
| 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. |
From ClassyFire
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 ]
From T3DB