Synonyms
UNII K4WBE45SCM
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 TZMFJUDUGYTVRY-UHFFFAOYSA-N
Smiles CCC(=O)C(=O)C
InChI
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O2
Molecular Weight 100.12
AlogP 0.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
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 1.72 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 9.6 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 1.72 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 47.4 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 1.72 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 26.2 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 1.72 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 39.3 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 1.72 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 25.5 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 1.72 mg/l after 72 hr by spectrophotometry Bacillus cereus 26.9 %

Cross References

Resources Reference
ChEMBL CHEMBL192809
FDA SRS K4WBE45SCM
PubChem 11747
SureChEMBL SCHEMBL106990
ZINC ZINC01683666