2,4-HEXADIENAL

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Molecule Category Free-form
UNII 878K4I6N7T
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BATOPAZDIZEVQF-MQQKCMAXSA-N
Smiles C\C=C\C=C\C=O
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O
Molecular Weight 96.13
AlogP 1.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 20.2 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 1.9 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.12 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 2.1 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.05 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 0.5 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.025 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 0.3 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 90.9 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 8.8 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.12 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 6.9 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.05 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 5.3 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.025 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 7.8 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 41.4 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 9.2 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.12 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 7.5 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.05 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 3.9 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.025 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 3.9 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 99.1 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 20.3 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.12 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 10.4 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.05 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 5.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.025 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 6.2 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 80.6 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 18.4 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.12 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 12.2 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.05 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 12.9 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.025 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 13.2 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Bacillus cereus 100.0 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Bacillus cereus 45.3 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.12 mg/l after 72 hr by spectrophotometry Bacillus cereus 10.8 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.05 mg/l after 72 hr by spectrophotometry Bacillus cereus 9.5 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.025 mg/l after 72 hr by spectrophotometry Bacillus cereus 10.3 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 12.7 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 89.4 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 32.4 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 98.9 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 45.1 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Bacillus cereus 67.3 %

Cross References

Resources Reference
ChEMBL CHEMBL1576086
FDA SRS 878K4I6N7T
PubChem 637564
SureChEMBL SCHEMBL226016
ZINC ZINC01733897
CONTENTS