CYCLOHEXANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CYCLOHEXANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 108-94-1 |
| Regnum |
177.2250 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7967 |
| IUPAC Name | cyclohexanone |
| InChI | InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 |
| InChI Key | JHIVVAPYMSGYDF-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(=O)CC1 |
| Molecular Formula | C6H10O |
| Wikipedia | cyclohexanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.145 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 68.2 |
| 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 w 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 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 B I A A A A A A A A A A A A A A A E I C 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 | 98.073 |
| Exact Mass | 98.073 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9613 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.8390 |
| P-glycoprotein Substrate | Non-substrate | 0.7976 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9230 |
| Non-inhibitor | 0.9759 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7699 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7061 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8444 |
| CYP450 2D6 Substrate | Non-substrate | 0.8774 |
| CYP450 3A4 Substrate | Non-substrate | 0.6973 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8979 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8553 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9743 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9532 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9755 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9431 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7112 |
| Non-inhibitor | 0.9428 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8662 |
| Fish Toxicity | Low FHMT | 0.6411 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.7863 |
| Biodegradation | Ready biodegradable | 0.6499 |
| Acute Oral Toxicity | III | 0.7974 |
| Carcinogenicity (Three-class) | Non-required | 0.7278 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5374 | LogS |
| Caco-2 Permeability | 1.8145 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9616 | LD50, mol/kg |
| Fish Toxicity | 2.6679 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1048 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire
Targets
- General Function:
- Oxidoreductase activity
- Gene Name:
- onr
- Uniprot ID:
- P71278
- Molecular Weight:
- 39488.93 Da
From T3DB