AromaDb: A Database of Plant's Aroma Molecules

Difurfuryl ether Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
4437-22-3
:Description

:Fragrance Type
nutty aroma??

Physical and Chemical properties

PUBCHEM ID263034
Molecular Weight (mg/mol)178.19
Molecular FormulaC10H10O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Name
Canonical SMILESc2coc(COCc1ccco1)c2
PUBCHEM IUPAC INCHIKEYYEQMNLGBLPBBNI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.861

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.581
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.06089
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

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 4437-22-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4437-22-3 Difurfuryl ether

Compound Image


2D Structure

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