AromaDb: A Database of Plant's Aroma Molecules

Nopinone Details

: IUPAC Name
6,6-dimethylbicyclo[3.1.1]heptan-4-one
:Chemical Class
:CAS Registry Number
24903-95-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID32735
Molecular Weight (mg/mol)138.207
Molecular FormulaC9H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name6,6-dimethylbicyclo[3.1.1]heptan-4-one
Canonical SMILESCC1(C)C2CCC(=O)C1C2
PUBCHEM IUPAC INCHIKEYXZFDKWMYCUEKSS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.543

Absorption and Metabolism information

XLOGP3 AA1.6
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.658
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.16898 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
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 24903-95-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 24903-95-5 Nopinone

Compound Image


2D Structure

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