2-CYCLOHEXENONE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 930-68-7 |
| JECFA number: | 2052 |
| FEMA number: | 4517 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73 |
| Tox Monograph: | FAS 64-JECFA 73 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13594 |
| IUPAC Name | cyclohex-2-en-1-one |
| InChI | InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 |
| InChI Key | FWFSEYBSWVRWGL-UHFFFAOYSA-N |
| Canonical SMILES | C1CC=CC(=O)C1 |
| Molecular Formula | C6H8O |
| Wikipedia | 2-cyclohexenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.129 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 103.0 |
| 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 g 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 A A A A A A A C I A K B S A A A A A A A g A A A I C A E A A E g A A B I A A Q A A A A A A g A A I A Y M 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 96.058 |
| Exact Mass | 96.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9612 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.8589 |
| P-glycoprotein Substrate | Non-substrate | 0.8178 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8826 |
| Non-inhibitor | 0.9693 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7732 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5031 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8212 |
| CYP450 2D6 Substrate | Non-substrate | 0.8871 |
| CYP450 3A4 Substrate | Non-substrate | 0.6803 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8592 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9106 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9691 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9588 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9001 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7167 |
| Non-inhibitor | 0.9708 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8559 |
| Fish Toxicity | Low FHMT | 0.5464 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8354 |
| Honey Bee Toxicity | High HBT | 0.8281 |
| Biodegradation | Ready biodegradable | 0.6158 |
| Acute Oral Toxicity | II | 0.7442 |
| Carcinogenicity (Three-class) | Non-required | 0.6819 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8817 | LogS |
| Caco-2 Permeability | 1.8955 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4941 | LD50, mol/kg |
| Fish Toxicity | 1.8732 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0376 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Cyclic ketones |
| Direct Parent | Cyclohexenones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
From ClassyFire