Cyclohexyl anthranilate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Cyclohexyl anthranilate |
| CAS number | 7779-16-0 |
| COE number | 257 |
| JECFA number | 1541 |
| Flavouring type | substances |
| FL No. | 09.722 |
| 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 | 24510 |
| IUPAC Name | cyclohexyl 2-aminobenzoate |
| InChI | InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2 |
| InChI Key | KFEZETDKFSMLMG-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)OC(=O)C2=CC=CC=C2N |
| Molecular Formula | C13H17NO2 |
| Wikipedia | cyclohexyl anthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 219.284 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 236.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 Y A A A A A A A A A A B A A A A H g A Q A A A A D B y h m A I w y I B A B A C I A i T S S A C C A A A k A g A I i A E A b M g I J j q A t Z m C M Y B m 0 A E I 6 c e Y y C C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.3 |
| Monoisotopic Mass | 219.126 |
| Exact Mass | 219.126 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9599 |
| Human Intestinal Absorption | HIA+ | 0.9865 |
| Caco-2 Permeability | Caco2+ | 0.5929 |
| P-glycoprotein Substrate | Non-substrate | 0.8376 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.9119 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7674 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8111 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8146 |
| CYP450 2D6 Substrate | Non-substrate | 0.8028 |
| CYP450 3A4 Substrate | Non-substrate | 0.5960 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6611 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5628 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9108 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5686 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7757 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6030 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8253 |
| Non-inhibitor | 0.7486 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8790 |
| Fish Toxicity | High FHMT | 0.9583 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8286 |
| Honey Bee Toxicity | Low HBT | 0.6286 |
| Biodegradation | Not ready biodegradable | 0.6175 |
| Acute Oral Toxicity | III | 0.6951 |
| Carcinogenicity (Three-class) | Non-required | 0.4246 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8767 | LogS |
| Caco-2 Permeability | 1.3191 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8866 | LD50, mol/kg |
| Fish Toxicity | 0.4240 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4792 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire