Benzyl Salicylate Details
:
IUPAC Name
benzyl 2-hydroxybenzoate
:Chemical Class
Ester
:CAS Registry Number
118-58-1
:Description
:Fragrance Type
Flower
Physical and Chemical properties
| PUBCHEM ID | 8363 |
| Molecular Weight (g/mol) | 228.243 |
| Molecular Formula | C14H12O3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| IUPAC Name | benzyl 2-hydroxybenzoate |
| Canonical SMILES | O=C(OCc1ccccc1)c2ccccc2O |
| PUBCHEM IUPAC INCHIKEY | ZCTQGTTXIYCGGC-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 46.5 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.026 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.26625 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 118-58-1 | ATF3 | Homo sapiens | benzyl salicylate results in increased expression of ATF3 mRNA | increases^expression | 27965148 |
| 2 | 118-58-1 | CXCL8 | Homo sapiens | benzyl salicylate results in increased expression of CXCL8 mRNA | increases^expression | 27965148 |
| 3 | 118-58-1 | ESR1 | Homo sapiens | benzyl salicylate inhibits the reaction [Estradiol binds to ESR1 protein] | affects^binding|decreases^reaction | 19338011 |
| 4 | 118-58-1 | ESR1 | Homo sapiens | benzyl salicylate results in increased activity of ESR1 protein | increases^activity | 22197706 |
| 5 | 118-58-1 | ESR2 | Homo sapiens | benzyl salicylate inhibits the reaction [Estradiol binds to ESR2 protein] | affects^binding|decreases^reaction | 19338011 |
| 6 | 118-58-1 | TFF1 | Homo sapiens | benzyl salicylate results in increased expression of TFF1 mRNA | increases^expression | 19338011 |
| 7 | 118-58-1 | ATF3 | Homo sapiens | benzyl salicylate results in increased expression of ATF3 mRNA | increases^expression | 27965148 |
| 8 | 118-58-1 | CXCL8 | Homo sapiens | benzyl salicylate results in increased expression of CXCL8 mRNA | increases^expression | 27965148 |
| 9 | 118-58-1 | ESR1 | Homo sapiens | benzyl salicylate inhibits the reaction [Estradiol binds to ESR1 protein] | affects^binding|decreases^reaction | 19338011 |
| 10 | 118-58-1 | ESR1 | Homo sapiens | benzyl salicylate results in increased activity of ESR1 protein | increases^activity | 22197706 |
| 11 | 118-58-1 | ESR2 | Homo sapiens | benzyl salicylate inhibits the reaction [Estradiol binds to ESR2 protein] | affects^binding|decreases^reaction | 19338011 |
| 12 | 118-58-1 | TFF1 | Homo sapiens | benzyl salicylate results in increased expression of TFF1 mRNA | increases^expression | 19338011 |
| 13 | 118-58-1 | ATF3 | Homo sapiens | benzyl salicylate results in increased expression of ATF3 mRNA | increases^expression | 27965148 |
| 14 | 118-58-1 | CXCL8 | Homo sapiens | benzyl salicylate results in increased expression of CXCL8 mRNA | increases^expression | 27965148 |
| 15 | 118-58-1 | ESR1 | Homo sapiens | benzyl salicylate inhibits the reaction [Estradiol binds to ESR1 protein] | affects^binding|decreases^reaction | 19338011 |
| 16 | 118-58-1 | ESR1 | Homo sapiens | benzyl salicylate results in increased activity of ESR1 protein | increases^activity | 22197706 |
| 17 | 118-58-1 | ESR2 | Homo sapiens | benzyl salicylate inhibits the reaction [Estradiol binds to ESR2 protein] | affects^binding|decreases^reaction | 19338011 |
| 18 | 118-58-1 | TFF1 | Homo sapiens | benzyl salicylate results in increased expression of TFF1 mRNA | increases^expression | 19338011 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 118-58-1 | Benzyl Salicylate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Cananga tree or Ylang-ylang | Cananga odorata essential oil | ||
| 2 | Frangipani | Plumeria obtusa essential oil | ||
| 3 | Frangipani | Plumeria obtusa essential oil |
Compound Image
2D Structure
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