AromaDb: A Database of Plant's Aroma Molecules

Furfural Details

: IUPAC Name
furan-2-carbaldehyde
:Chemical Class
:CAS Registry Number
98-01-1
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID7362
Molecular Weight (mg/mol)96.0841
Molecular FormulaC5H4O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Namefuran-2-carbaldehyde
Canonical SMILESO=Cc1ccco1
PUBCHEM IUPAC INCHIKEYHYBBIBNJHNGZAN-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.065

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA30.2
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.984
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.809235 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesIGHE, CD207, DEFB4A, HPRT1, CD83, AHR, CLEC7A, TLR2, JUN, SLC25A17, CXCL8

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 98-01-1 SULT1A1 Homo sapiens 5-hydroxymethylfurfural affects the activity of SULT1A1 protein affects^activity 22563731
2 98-01-1 SULT1A1 Homo sapiens [SULT1A1 protein co-treated with SULT1A2 protein] results in increased susceptibility to 5-hydroxymethylfurfural affects^cotreatment|increases^response to substance 22006426
3 98-01-1 SULT1A1 Homo sapiens SULT1A1 protein results in increased activity of 5-hydroxymethylfurfural increases^activity 22006426
4 98-01-1 SULT1A2 Homo sapiens SULT1A2 protein results in increased activity of 5-hydroxymethylfurfural increases^activity 22006426
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 98-01-1 Furfural

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Custard apple Annona reticulata essential oil

Compound Image


2D Structure

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