ACETOPHENONE

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Synonyms
UNII RK493WHV10
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 KWOLFJPFCHCOCG-UHFFFAOYSA-N
Smiles CC(=O)c1ccccc1
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O
Molecular Weight 120.15
AlogP 1.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 2 mg/mL measured 24 hr post dose by microscopy Bursaphelenchus xylophilus 5.3 %
Antioxidant activity assessed as DPPH free radical scavenging activity after 30 min by TLC autographic assay None None
Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed respiration during germination after 24 hr Trifolium pratense None
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respiration during germination after 24 hr Physalis ixocarpa None
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed respiration during germination after 24 hr Lactuca sativa None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination after 24 hr Lolium multiflorum None
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination at 500 uM after 48 hr Lactuca sativa 30.0 %
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination at 500 uM after 48 hr Lolium multiflorum 30.0 %
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of root development during seeding stage after 120 hr Trifolium pratense 133500.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense 137000.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr Physalis ixocarpa None
Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr Physalis ixocarpa None
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root development during seeding stage after 120 hr Lactuca sativa 45700.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa 49500.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum 127900.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum 125900.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense 137300.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr Physalis ixocarpa None
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr Lactuca sativa 47000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum 127500.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL274467
FDA SRS RK493WHV10
PDB AC0
PubChem 7410
SureChEMBL SCHEMBL737
ZINC ZINC00896628
CONTENTS