AromaDb: A Database of Plant's Aroma Molecules

1, 8-Cineole Details

: IUPAC Name
(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol
:Chemical Class
Monoterpene
:CAS Registry Number
:Description

:Fragrance Type
mint, camphor like aroma

Physical and Chemical properties

PUBCHEM ID6857383
Molecular Weight (mg/mol)170.249
Molecular FormulaC10H18O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC Name(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol
Canonical SMILESCC1(C)OC2(C)CCC1CC2O
PUBCHEM IUPAC INCHIKEYYVCUGZBVCHODNB-OYNCUSHFSA-N
Solubility Level4
Vapour Pressure-1.857

Absorption and Metabolism information

XLOGP3 AA1.2
CACTVS TPSA29.5
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.18
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 ToxicityToxic
Rat Oral LD503.56913 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

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 1, 8-Cineole

Compound Image


2D Structure

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