AromaDb: A Database of Plant's Aroma Molecules

Allyl pyromucate Details

: IUPAC Name
Allyl2-furoate
:Chemical Class
:CAS Registry Number
4208-49-5
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID61337
Molecular Weight (mg/mol)152.152
Molecular FormulaC8H8O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC NameAllyl2-furoate
Canonical SMILESC=CCOC(=O)c1ccco1
PUBCHEM IUPAC INCHIKEYSJRQTHAMRUOPBJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.455

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA27.69
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.697
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.464186
Ocular IrritancyNone
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 4208-49-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4208-49-5 Allyl pyromucate

Compound Image


2D Structure

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