AromaDb: A Database of Plant's Aroma Molecules

Anise alcohol Details

: IUPAC Name
Anisylalcohol
:Chemical Class
:CAS Registry Number
100-09-4
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID7738
Molecular Weight (mg/mol)138.168
Molecular FormulaC8H8O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
IUPAC NameAnisylalcohol
Canonical SMILESCOc1ccc(C(=O)O)cc1
PUBCHEM IUPAC INCHIKEYZEYHEAKUIGZSGI-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-3.357

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.209
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.87835
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 100-09-4 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 100-09-4 Anise alcohol

Compound Image


2D Structure

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