Benzyl salicylate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Benzyl salicylate |
| CAS number | 118-58-1 |
| COE number | 436 |
| JECFA number | 904 |
| Flavouring type | substances |
| FL No. | 09.752 |
| 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 | 8363 |
| IUPAC Name | benzyl 2-hydroxybenzoate |
| InChI | InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 |
| InChI Key | ZCTQGTTXIYCGGC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O |
| Molecular Formula | C14H12O3 |
| Wikipedia | benzyl 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 | 4 |
| Complexity | 246.0 |
| 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 g m A I w D o A A B g C I A i D S C A A C A A A k I A A I i A E G C M g I J z a C N R q C c U A 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+ | 0.9375 |
| Human Intestinal Absorption | HIA+ | 0.9872 |
| Caco-2 Permeability | Caco2+ | 0.8352 |
| P-glycoprotein Substrate | Non-substrate | 0.7180 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7390 |
| Non-inhibitor | 0.7417 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7631 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9535 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7729 |
| CYP450 2D6 Substrate | Non-substrate | 0.9235 |
| CYP450 3A4 Substrate | Non-substrate | 0.7186 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5304 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8850 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9411 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6185 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9670 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5469 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9467 |
| Non-inhibitor | 0.9360 | |
| AMES Toxicity | Non AMES toxic | 0.9631 |
| Carcinogens | Non-carcinogens | 0.8352 |
| Fish Toxicity | High FHMT | 0.9402 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9683 |
| Honey Bee Toxicity | High HBT | 0.7552 |
| Biodegradation | Ready biodegradable | 0.6343 |
| Acute Oral Toxicity | III | 0.8647 |
| Carcinogenicity (Three-class) | Non-required | 0.6624 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8625 | LogS |
| Caco-2 Permeability | 1.1639 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0164 | LD50, mol/kg |
| Fish Toxicity | -0.0788 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3330 | 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 | Benzoic acid esters |
| Direct Parent | o-Hydroxybenzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-hydroxybenzoic acid ester - Benzyloxycarbonyl - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. |
From ClassyFire