O-TOLYL SALICYLATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | O-TOLYL SALICYLATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 617-01-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61159 |
| IUPAC Name | (2-methylphenyl) 2-hydroxybenzoate |
| InChI | InChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3 |
| InChI Key | KITKATPLNVHGFC-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1OC(=O)C2=CC=CC=C2O |
| Molecular Formula | C14H12O3 |
| Wikipedia | O-tolyl salicylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.247 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 264.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 Q A A A G g A A C A A A D A S A m A A y D o A A B g C I A i D S C A A C C A A k I A A I i A E G C M g M J z a G N R q C e 2 C l 4 B E I u Y e I y C C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 228.079 |
| Exact Mass | 228.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9219 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.8468 |
| P-glycoprotein Substrate | Non-substrate | 0.6527 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7909 |
| Non-inhibitor | 0.9334 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8561 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9451 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6926 |
| CYP450 2D6 Substrate | Non-substrate | 0.9204 |
| CYP450 3A4 Substrate | Non-substrate | 0.6939 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5954 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8194 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9697 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5169 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9544 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6849 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9521 |
| Non-inhibitor | 0.9467 | |
| AMES Toxicity | Non AMES toxic | 0.9544 |
| Carcinogens | Non-carcinogens | 0.8155 |
| Fish Toxicity | High FHMT | 0.9585 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9604 |
| Honey Bee Toxicity | High HBT | 0.7772 |
| Biodegradation | Not ready biodegradable | 0.5437 |
| Acute Oral Toxicity | III | 0.8225 |
| Carcinogenicity (Three-class) | Non-required | 0.5943 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4038 | LogS |
| Caco-2 Permeability | 1.1091 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2124 | LD50, mol/kg |
| Fish Toxicity | 0.0449 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1305 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Depside backbone - O-hydroxybenzoic acid ester - Benzoate ester - Salicylic acid or derivatives - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
From ClassyFire