2-HYDROXY-2-CYCLOHEXEN-1-ONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-METHYL-3,4-CYCLOHEXANEDIONE, 3-METHYL-1,2-CYCLOHEXANEDIONE |
| Chemical Names: | 2-HYDROXY-2-CYCLOHEXEN-1-ONE |
| CAS number: | 10316-66-2 |
| COE number: | 11046 |
| JECFA number: | 424 |
| FEMA number: | 3458 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/103 |
| Tox Monograph: | FAS 42-JECFA 51/353 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/118 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61502 |
| IUPAC Name | 2-hydroxycyclohex-2-en-1-one |
| InChI | InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h3,7H,1-2,4H2 |
| InChI Key | JQPFYXFVUKHERX-UHFFFAOYSA-N |
| Canonical SMILES | C1CC=C(C(=O)C1)O |
| Molecular Formula | C6H8O2 |
| Wikipedia | 2-hydroxy-2-cyclohexen-1-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.128 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 136.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 C A A A C A S A g A A A A A A A A g C I A K B S A A I A A A A g I A A A C A F A A E g A A B I A A A A A Q A A E g A A I A Y O I Q 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 | 37.3 |
| Monoisotopic Mass | 112.052 |
| Exact Mass | 112.052 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.8646 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.7282 |
| P-glycoprotein Substrate | Non-substrate | 0.7784 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7950 |
| Non-inhibitor | 0.9623 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7938 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8337 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8231 |
| CYP450 2D6 Substrate | Non-substrate | 0.8879 |
| CYP450 3A4 Substrate | Non-substrate | 0.5729 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9447 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9432 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9575 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9582 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9368 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8473 |
| Non-inhibitor | 0.9503 | |
| AMES Toxicity | Non AMES toxic | 0.8098 |
| Carcinogens | Non-carcinogens | 0.9180 |
| Fish Toxicity | Low FHMT | 0.5486 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8654 |
| Honey Bee Toxicity | High HBT | 0.8197 |
| Biodegradation | Ready biodegradable | 0.8364 |
| Acute Oral Toxicity | III | 0.6462 |
| Carcinogenicity (Three-class) | Non-required | 0.6138 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5115 | LogS |
| Caco-2 Permeability | 1.8023 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6944 | LD50, mol/kg |
| Fish Toxicity | 1.8768 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2093 | 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 - Enol - 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