Cyclohexanecarboxylic acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Cyclohexanecarboxylic acid |
| CAS number | 98-89-5 |
| COE number | 11911 |
| JECFA number | 961 |
| Flavouring type | substances |
| FL No. | 08.060 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7413 |
| IUPAC Name | cyclohexanecarboxylic acid |
| InChI | InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) |
| InChI Key | NZNMSOFKMUBTKW-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)C(=O)O |
| Molecular Formula | C7H12O2 |
| Wikipedia | cyclohexanecarboxylic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 104.0 |
| 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 w A A A A A A A A A A A A A A A A G g A A C A A A D Q C A g A A A C A A A A g A I A A C Q C 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 Q A A E A A A A A A G I y C C O 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 | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9333 |
| Human Intestinal Absorption | HIA+ | 0.9752 |
| Caco-2 Permeability | Caco2+ | 0.6764 |
| P-glycoprotein Substrate | Non-substrate | 0.8184 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9919 |
| Non-inhibitor | 0.9731 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8519 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6580 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8173 |
| CYP450 2D6 Substrate | Non-substrate | 0.9264 |
| CYP450 3A4 Substrate | Non-substrate | 0.7824 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8581 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9019 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9719 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9720 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9858 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9249 |
| Non-inhibitor | 0.9744 | |
| AMES Toxicity | Non AMES toxic | 0.9535 |
| Carcinogens | Non-carcinogens | 0.8338 |
| Fish Toxicity | High FHMT | 0.7332 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8649 |
| Honey Bee Toxicity | High HBT | 0.7301 |
| Biodegradation | Ready biodegradable | 0.8417 |
| Acute Oral Toxicity | III | 0.8192 |
| Carcinogenicity (Three-class) | Non-required | 0.6460 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5125 | LogS |
| Caco-2 Permeability | 1.7626 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5627 | LD50, mol/kg |
| Fish Toxicity | 2.5267 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6677 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH. |
From ClassyFire