(Z)-3-HEXENYL ANTHRANILATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (Z)-3-HEXENYL ANTHRANILATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 65405-76-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5372353 |
| IUPAC Name | [(Z)-hex-3-enyl] 2-aminobenzoate |
| InChI | InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3- |
| InChI Key | VZWCCPAVZNSCEO-ARJAWSKDSA-N |
| Canonical SMILES | CCC=CCCOC(=O)C1=CC=CC=C1N |
| Molecular Formula | C13H17NO2 |
| Wikipedia | (3Z)-3-hexenyl 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 | 6 |
| Complexity | 238.0 |
| 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 A A A A A A A A A A A B A A A A H g A Q A A A A D A i h m A I y 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 | 1 |
| 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+ | 0.9743 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.6288 |
| P-glycoprotein Substrate | Non-substrate | 0.7834 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7082 |
| Non-inhibitor | 0.8955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8342 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6098 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8255 |
| CYP450 2D6 Substrate | Non-substrate | 0.8036 |
| CYP450 3A4 Substrate | Non-substrate | 0.6333 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8295 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8250 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7893 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5119 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9106 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5675 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8148 |
| Non-inhibitor | 0.7824 | |
| AMES Toxicity | Non AMES toxic | 0.8878 |
| Carcinogens | Non-carcinogens | 0.7478 |
| Fish Toxicity | High FHMT | 0.9757 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9963 |
| Honey Bee Toxicity | Low HBT | 0.6917 |
| Biodegradation | Not ready biodegradable | 0.5261 |
| Acute Oral Toxicity | III | 0.7855 |
| Carcinogenicity (Three-class) | Non-required | 0.5769 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9061 | LogS |
| Caco-2 Permeability | 1.2663 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6732 | LD50, mol/kg |
| Fish Toxicity | 0.6106 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1850 | 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