AromaDb: A Database of Plant's Aroma Molecules

Benzyl Alcohol Details

: IUPAC Name
phenylmethanol
:Chemical Class
Alcohol
:CAS Registry Number
100-51-6
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID244
Molecular Weight (mg/mol)108.138
Molecular FormulaC7H8O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Namephenylmethanol
Canonical SMILESOCc1ccccc1
PUBCHEM IUPAC INCHIKEYWVDDGKGOMKODPV-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.225
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.60213 g/kg_body_weight
Ocular IrritancySevere
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
1 100-51-6 AKR1B8 Rattus norvegicus [AKR1B8 protein co-treated with NADP] affects the oxidation of Benzyl Alcohol affects^cotreatment|affects^oxidation 18845131
2 100-51-6 AKR1B8 Rattus norvegicus [AKR1B8 protein co-treated with NADP] affects the oxidation of Benzyl Alcohol affects^cotreatment|affects^oxidation 18845131
3 100-51-6 OR43A Drosophila melanogaster Benzyl Alcohol binds to OR43A protein affects^binding 11481495
4 100-51-6 OR43A Drosophila melanogaster Benzyl Alcohol binds to OR43A protein affects^binding 11481495
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 100-51-6 Benzyl Alcohol

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)