HEXANAL

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Synonyms
UNII 9DC2K31JJQ
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 JARKCYVAAOWBJS-UHFFFAOYSA-N
Smiles CCCCCC=O
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O
Molecular Weight 100.16
AlogP 1.85
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Nematicidal Activity against Meloidogyne javanica (root-knot nematode) assessed as death/paralysis of nematodes at 25 to 1000 mg/l at 1 hr after immersion in test solution Meloidogyne javanica None
Nematicidal Activity against Meloidogyne javanica (root-knot nematode) assessed as death/paralysis of nematodes at 25 to 1000 mg/l at 1 day after immersion in test solution Meloidogyne javanica None
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 4.2 %
Antifungal activity against Colletotrichum acutatum assessed as inhibition of microcyclic conidiation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 33.78 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 6.76 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium pigmentation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 6.76 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium 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 germination at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 33.78 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 256.49 uL/L Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days Colletotrichum acutatum 272.16 uL/L
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 35.0 %
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 10.0 %
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 10.0 %
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 75.0 %
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 80.0 %
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 25.0 %
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 30.0 %
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 10.0 %
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 5.0 %
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 10.0 %
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 10.0 %
Potentiation factor, ratio of LD50 for Myzus persicae (green peach aphid) applied through atmospheric pressure fumigation at 760 mmHg for 2 hr at 23 +/- 1 degC to LD50 for Myzus persicae (green peach aphid) applied through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Myzus persicae 3.9
Insecticidal activity against Myzus persicae (green peach aphid) applied through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Myzus persicae 5.0 mg/L
Insecticidal activity against Myzus persicae (green peach aphid) applied through atmospheric pressure fumigation at 760 mmHg for 2 hr at 23 +/- 1 degC Myzus persicae 19.4 mg/L
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 16.8 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 41.5 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 16.8 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 11.3 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 16.8 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 14.4 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 16.8 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 57.8 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 16.8 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 39.1 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 16.8 mg/l after 72 hr by spectrophotometry Bacillus cereus 19.3 %

Cross References

Resources Reference
ChEMBL CHEMBL280331
FDA SRS 9DC2K31JJQ
PubChem 6184
SureChEMBL SCHEMBL22263
ZINC ZINC01641021
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