AromaDb: A Database of Plant's Aroma Molecules

Hexatrienoic Acid Details

: IUPAC Name
(2E,4E)-hexa-2,4-dienoate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID1549237
Molecular Weight (mg/mol)111.119
Molecular FormulaC6H7O2-
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name(2E,4E)-hexa-2,4-dienoate
Canonical SMILESC/C=C/C=C/C(=O)[O-]
PUBCHEM IUPAC INCHIKEYWSWCOQWTEOXDQX-MQQKCMAXSA-M
Solubility Level4
Vapour Pressure0.073

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA40.1
BBB Level3
Absorption Level1
EXT PPB#Prediction0
AlogP98-0.111
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.18099 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human Genes

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Hexatrienoic Acid

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)