AromaDb: A Database of Plant's Aroma Molecules

Trans-1,2-Limonene Epoxide Details

: IUPAC Name
(3R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
citrus

Physical and Chemical properties

PUBCHEM ID441245
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name(3R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
Canonical SMILESC=C(C)C2CCC1(C)OC1C2
PUBCHEM IUPAC INCHIKEYCCEFMUBVSUDRLG-XNWIYYODSA-N
Solubility Level3
Vapour Pressure-0.381

Absorption and Metabolism information

XLOGP3 AA2.5
CACTVS TPSA12.5
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.268
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD504.60338 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesCYP2C19,CYP2C9,HRAS,HMGCR,MAPK1,LCN9,PLAU,CCL2,MAPK14,BMP6,YY1,CYCS,CASP9,CDK20,CSN1S1

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Trans-1,2-Limonene Epoxide

Compound Image


2D Structure

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