(E)-HEX-2-ENAL

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UNII 69JX3AIR1I
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 MBDOYVRWFFCFHM-SNAWJCMRSA-N
Smiles CCC\C=C\C=O
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O
Molecular Weight 98.14
AlogP 1.83
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 7.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.0625 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus None
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.125 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 22.0 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.25 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 83.1 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 95.6 %
Antifungal activity against Colletotrichum acutatum assessed as high disorganization of cell components at 33.78 ul/L by transmission electrol microscopy Colletotrichum acutatum None
Antifungal activity against Colletotrichum acutatum assessed as disruption of cell wall at 33.78 ul/L by transmission electrol microscopy Colletotrichum acutatum None
Antifungal activity against Colletotrichum acutatum assessed as disruption of plasma membrane at 33.78 ul/L by transmission electrol microscopy Colletotrichum acutatum None
Antifungal activity against Colletotrichum acutatum inoculated in strawberry fruits assessed as fruit damaging at >=20 ul/L measured after 7 days Colletotrichum acutatum 100.0 %
Antifungal activity against Colletotrichum acutatum inoculated in strawberry fruits assessed as fruit damaging at 10 ul/L measured after 7 days Colletotrichum acutatum 87.5 %
Antifungal activity against Colletotrichum acutatum inoculated in strawberry fruits assessed as fruit damaging at 5 ul/L measured after 7 days Colletotrichum acutatum None
Antifungal activity against Colletotrichum acutatum inoculated in strawberry fruits assessed as fruit damaging at 4 ul/L measured after 7 days Colletotrichum acutatum None
Antifungal activity against Colletotrichum acutatum assessed as inhibition of microcyclic conidiation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 6.76 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 1.35 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium pigmentation at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 1.35 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium 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 germination at 25 degC measured after 4 to 24 hr Colletotrichum acutatum 6.76 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days Colletotrichum acutatum 26.89 uL/L Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days Colletotrichum acutatum 32.97 uL/L Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days Colletotrichum acutatum 33.65 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 50.0 %
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 50.0 %
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 20.0 %
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 25.0 %
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 25.0 %
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 25.0 %
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 85.0 %
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 90.0 %
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 50.0 %
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 55.0 %
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 15.0 %
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 20.0 %
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 15.0 %
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 20.0 %
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 20.0 %
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 30.0 %
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) Tetranychus urticae None
Insecticidal activity against Brevicoryne brassicae (cabbage aphids) Brevicoryne brassicae None
Insecticidal activity against Frankliniella occidentalis (western flower thrips) Frankliniella occidentalis None
Insecticidal activity against Bemisia sp. Bemisia None
Insecticidal activity against Pseudococcus affinis Pseudococcus affinis None
Insecticidal activity against Pseudococcus viburni Pseudococcus viburni None
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as residual aldehyde odor after compound application 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 after 2 hr Lactuca sativa None
Insecticidal activity against Myzus persicae (green peach aphid) placed under third leaf of naked Iceburg lettuce heads and after compound application for 2 hr 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 measured after 24 hr Myzus persicae 54.4 mg/L Insecticidal activity against Myzus persicae (green peach aphid) placed under third leaf of naked Iceburg lettuce heads and after compound application for 2 hr 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 measured after 24 hr Myzus persicae 24.3 mg/L
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as change in visual quality after compound application 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 after 2 hr Lactuca sativa None
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 215.04 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 97.3 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 107.52 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 89.9 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 61.12 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 47.5 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 43 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 25.5 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 21.52 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 8.2 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 6.12 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 7.3 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 215.04 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 100.0 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 107.52 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 96.7 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 61.12 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 72.6 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 43 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 44.3 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 21.52 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 28.7 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 6.12 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 29.2 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 215.04 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 99.8 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 107.52 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 99.4 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 61.12 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 81.2 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 43 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 45.3 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 21.52 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 32.0 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 6.12 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 31.0 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 215.04 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 99.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 107.52 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 99.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 43 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 100.0 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 61.12 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 99.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 21.52 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 99.6 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 6.12 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 84.7 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 107.52 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 98.9 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 215.04 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 99.4 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 61.12 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 98.5 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 43 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 83.4 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 21.52 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 63.0 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 6.12 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 47.1 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 215.04 mg/l after 72 hr by spectrophotometry Bacillus cereus 100.0 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 107.52 mg/l after 72 hr by spectrophotometry Bacillus cereus 100.0 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 61.12 mg/l after 72 hr by spectrophotometry Bacillus cereus 98.7 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 43 mg/l after 72 hr by spectrophotometry Bacillus cereus 91.8 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 21.52 mg/l after 72 hr by spectrophotometry Bacillus cereus 91.3 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 6.12 mg/l after 72 hr by spectrophotometry Bacillus cereus 90.5 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 247 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 99.9 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 247 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 100.0 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 247 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 99.7 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 247 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 100.0 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 247 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 98.7 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 247 mg/l after 72 hr by spectrophotometry Bacillus cereus 98.8 %

Cross References

Resources Reference
ChEMBL CHEMBL2228570
FDA SRS 69JX3AIR1I
PubChem 5281168
SureChEMBL SCHEMBL29822
ZINC ZINC01531148
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