Isobutyl anthranilate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isobutyl anthranilate |
| CAS number | 7779-77-3 |
| COE number | 253 |
| JECFA number | 1537 |
| Flavouring type | substances |
| FL No. | 09.718 |
| 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 | 24515 |
| IUPAC Name | 2-methylpropyl 2-aminobenzoate |
| InChI | InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3 |
| InChI Key | ILCLJQFCMRCPNM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)C1=CC=CC=C1N |
| Molecular Formula | C11H15NO2 |
| Wikipedia | isobutyl anthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 193.246 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 192.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 Q 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 | 193.11 |
| Exact Mass | 193.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9572 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.7429 |
| P-glycoprotein Substrate | Non-substrate | 0.8414 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8779 |
| Non-inhibitor | 0.9354 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8839 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6960 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8308 |
| CYP450 2D6 Substrate | Non-substrate | 0.7569 |
| CYP450 3A4 Substrate | Non-substrate | 0.6445 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8070 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8126 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8479 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8539 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9534 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7107 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9804 |
| Non-inhibitor | 0.9343 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5825 |
| Fish Toxicity | High FHMT | 0.9710 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9284 |
| Honey Bee Toxicity | Low HBT | 0.6483 |
| Biodegradation | Ready biodegradable | 0.6300 |
| Acute Oral Toxicity | III | 0.7395 |
| Carcinogenicity (Three-class) | Non-required | 0.5829 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3724 | LogS |
| Caco-2 Permeability | 1.5789 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6927 | LD50, mol/kg |
| Fish Toxicity | 0.7634 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2815 | 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