Synonyms
UNII 6CP2QER8GS
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 ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Smiles CCCCCCO
InChI
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O
Molecular Weight 102.17
AlogP 1.88
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 12.6 %
Antifungal activity against Colletotrichum acutatum assessed as inhibition of microcyclic conidiation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 337.84 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of pore appressorial formation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 33.78 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium pigmentation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 33.78 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium formation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 337.84 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of germination at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 337.84 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days Colletotrichum acutatum 151.35 uL/L Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days Colletotrichum acutatum 255.14 uL/L Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days Colletotrichum acutatum 270.27 uL/L
Toxicity in Tetrahymena pyriformis Tetrahymena pyriformis 417926586.72 nM
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 25.0 %
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%) Plutella xylostella 25.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 5.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%) Plutella xylostella 5.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 10.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 5.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 70.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%) Plutella xylostella 75.0 %
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 20.0 %
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%) Plutella xylostella 15.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 5.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%) Plutella xylostella 5.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 5.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 0.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%) Plutella xylostella 5.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%) Plutella xylostella 15.0 %
Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 1271.0 ug.mL-1 Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 12022644.35 nM Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 772.0 mg/L
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae 1600.0 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae 1600.0 ug.mL-1
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 9.84 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 16.9 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 9.84 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 6.9 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 9.84 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 4.2 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 9.84 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 27.1 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 9.84 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 23.3 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 9.84 mg/l after 72 hr by spectrophotometry Bacillus cereus 3.6 %

Cross References

Resources Reference
ChEMBL CHEMBL14085
FDA SRS 6CP2QER8GS
PDB HE2
PubChem 8103
SureChEMBL SCHEMBL1877
ZINC ZINC01699882