AromaDb: A Database of Plant's Aroma Molecules

8,9-Didehydronootkatone Details

: IUPAC Name
Dehydronootkatone
:Chemical Class
:CAS Registry Number
5090-63-1
:Description

:Fragrance Type
citrus

Physical and Chemical properties

PUBCHEM ID71586808
Molecular Weight (mg/mol)216.325
Molecular FormulaC15H20O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NameDehydronootkatone
Canonical SMILESC=C(C)[C@@H]2/C=CC1=CC(=O)C[C@@H](C)[C@]1(C)C2
PUBCHEM IUPAC INCHIKEYPHRADXUJOZKVDN-JMSVASOKSA-N
Solubility Level2
Vapour Pressure-3.592

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA25.78
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.307
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.783965
Ocular IrritancyMild
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 5090-63-1
2 5090-63-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5090-63-1 8,9-Didehydronootkatone

Compound Image


2D Structure

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