AromaDb: A Database of Plant's Aroma Molecules

Cyclo-1,13-ethylenedioxytridecan-1,13-dione Details

: IUPAC Name
Ethylenebrassylate
:Chemical Class
:CAS Registry Number
105-95-3
:Description

:Fragrance Type
musk-like

Physical and Chemical properties

PUBCHEM ID61014
Molecular Weight (mg/mol)270.373
Molecular FormulaC15H26O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC NameEthylenebrassylate
Canonical SMILESO1C(=O)CCCCCCCCCCCC(=O)OCC1
PUBCHEM IUPAC INCHIKEYXRHCAGNSDHCHFJ-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP984.016
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 LD501.22299
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 105-95-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 105-95-3 Cyclo-1,13-ethylenedioxytridecan-1,13-dione

Compound Image


2D Structure

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