AromaDb: A Database of Plant's Aroma Molecules

Benzoin Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID8400
Molecular Weight (mg/mol)212.25
Molecular FormulaC14H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name
Canonical SMILESO=C(c1ccccc1)[C@@H](O)c2ccccc2
PUBCHEM IUPAC INCHIKEYISAOCJYIOMOJEB-ZDUSSCGKSA-N
Solubility Level3
Vapour Pressure-5.177

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA41.13
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.616
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.80101
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Benzoin

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures