AromaDb: A Database of Plant's Aroma Molecules

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 ID8363
Molecular Weight (mg/mol)228.243
Molecular FormulaC14H12O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC Namebenzyl 2-hydroxybenzoate
Canonical SMILESO=C(OCc1ccccc1)c2ccccc2O
PUBCHEM IUPAC INCHIKEYZCTQGTTXIYCGGC-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA46.5
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.026
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.26625 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 118-58-1 ATF3 Homo sapiens benzyl salicylate results in increased expression of ATF3 mRNA increases^expression 27965148
2 118-58-1 ATF3 Homo sapiens benzyl salicylate results in increased expression of ATF3 mRNA increases^expression 27965148
3 118-58-1 ATF3 Homo sapiens benzyl salicylate results in increased expression of ATF3 mRNA increases^expression 27965148
4 118-58-1 CXCL8 Homo sapiens benzyl salicylate results in increased expression of CXCL8 mRNA increases^expression 27965148
5 118-58-1 CXCL8 Homo sapiens benzyl salicylate results in increased expression of CXCL8 mRNA increases^expression 27965148
6 118-58-1 CXCL8 Homo sapiens benzyl salicylate results in increased expression of CXCL8 mRNA increases^expression 27965148
7 118-58-1 ESR1 Homo sapiens benzyl salicylate inhibits the reaction [Estradiol binds to ESR1 protein] affects^binding|decreases^reaction 19338011
8 118-58-1 ESR1 Homo sapiens benzyl salicylate inhibits the reaction [Estradiol binds to ESR1 protein] affects^binding|decreases^reaction 19338011
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 ESR1 Homo sapiens benzyl salicylate results in increased activity of ESR1 protein increases^activity 22197706
12 118-58-1 ESR1 Homo sapiens benzyl salicylate results in increased activity of ESR1 protein increases^activity 22197706
13 118-58-1 ESR2 Homo sapiens benzyl salicylate inhibits the reaction [Estradiol binds to ESR2 protein] affects^binding|decreases^reaction 19338011
14 118-58-1 ESR2 Homo sapiens benzyl salicylate inhibits the reaction [Estradiol binds to ESR2 protein] affects^binding|decreases^reaction 19338011
15 118-58-1 ESR2 Homo sapiens benzyl salicylate inhibits the reaction [Estradiol binds to ESR2 protein] affects^binding|decreases^reaction 19338011
16 118-58-1 TFF1 Homo sapiens benzyl salicylate results in increased expression of TFF1 mRNA increases^expression 19338011
17 118-58-1 TFF1 Homo sapiens benzyl salicylate results in increased expression of TFF1 mRNA increases^expression 19338011
18 118-58-1 TFF1 Homo sapiens benzyl salicylate results in increased expression of TFF1 mRNA increases^expression 19338011
Serial No.Activity Name DetailsReferences (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 NameVariety NameEssential OilCompound Percentage
1 Balinese Cananga odorata essential oil
2 Frangipani Plumeria obtusa essential oil
3 Frangipani Plumeria obtusa essential oil

Compound Image


2D Structure

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(External database - ChemAxon)