AromaDb: A Database of Plant's Aroma Molecules

Menthofuran Details

: IUPAC Name
3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
:Chemical Class
:CAS Registry Number
494-90-6
:Description

:Fragrance Type
mint

Physical and Chemical properties

PUBCHEM ID329983
Molecular Weight (mg/mol)150.218
Molecular FormulaC10H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
Canonical SMILESCc1coc2CC(C)CCc12
PUBCHEM IUPAC INCHIKEYYGWKXXYGDYYFJU-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.297

Absorption and Metabolism information

XLOGP3 AA3
CACTVS TPSA13.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.054
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.472762 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
1 494-90-6 ALB Rattus norvegicus menthofuran metabolite binds to ALB protein affects^binding 23106769
2 494-90-6 ALDH2 Rattus norvegicus menthofuran metabolite binds to and results in decreased activity of ALDH2 protein affects^binding|decreases^activity 23106769
3 494-90-6 ATP5H Rattus norvegicus menthofuran metabolite binds to and results in decreased activity of ATP5H protein affects^binding|decreases^activity 23106769
4 494-90-6 CYP2A13 menthofuran results in decreased activity of CYP2A13 protein decreases^activity 22486895
5 494-90-6 CYP2A6 menthofuran results in decreased activity of CYP2A6 protein decreases^activity 10828259|22486895
6 494-90-6 MDH1 Rattus norvegicus menthofuran metabolite binds to MDH1 protein affects^binding 23106769
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 494-90-6 Menthofuran

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)