AromaDb: A Database of Plant's Aroma Molecules

Dehydrodivanillin Details

: IUPAC Name
Divanillin
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
Vanilla

Physical and Chemical properties

PUBCHEM ID95086
Molecular Weight (mg/mol)302.288
Molecular FormulaC16H14O6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameDivanillin
Canonical SMILESCOc2cc(C=O)cc(c1cc(C=O)cc(OC)c1O)c2O
PUBCHEM IUPAC INCHIKEYNSTQUZVZBUTVPY-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-9.041

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level3
Absorption Level0
EXT PPB#Prediction1
AlogP982.35
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.95122
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
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 Dehydrodivanillin

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures