UNII VY79R3SU8X
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 SATICYYAWWYRAM-VNKDHWASSA-N
Smiles CC\C=C\C=C\C=O
InChI
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O
Molecular Weight 110.15
AlogP 1.84
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.34 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 1.3 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.068 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 0.017 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 6.8 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 27.5 %
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 4.4 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.34 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 2.8 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.068 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 0.0 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.017 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 0.0 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 95.5 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 4.9 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.34 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 1.6 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.068 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 0.8 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.017 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 0.1 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 51.6 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 5.9 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.34 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 6.1 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.068 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 5.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.017 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 5.6 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 6.8 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 99.0 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.68 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 11.4 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.34 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 8.6 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.068 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 8.8 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.017 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 5.8 %
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 88.6 %
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 18.2 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.34 mg/l after 72 hr by spectrophotometry Bacillus cereus 1.8 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.068 mg/l after 72 hr by spectrophotometry Bacillus cereus 1.1 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.017 mg/l after 72 hr by spectrophotometry Bacillus cereus 0.0 %
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 11.0 %
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 16.6 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 80.9 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 34.5 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 82.4 %
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 57.8 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 3.4 mg/l after 72 hr by spectrophotometry Bacillus cereus 92.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2269080
FDA SRS VY79R3SU8X
PubChem 5283321
SureChEMBL SCHEMBL231267