4-HYDROXYACETOPHENONE

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Synonyms
UNII G1L3HT4CMH
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 TXFPEBPIARQUIG-UHFFFAOYSA-N
Smiles CC(=O)c1ccc(O)cc1
InChI
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O2
Molecular Weight 136.15
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Solanum lycopersicum (tomato) leaves Solanum lycopersicum None
Phytotoxicity against Medicago sativa (alfalfa) assessed as seed germination Medicago sativa None
Antifungal activity against Sclerotinia sclerotiorum isolate 1980 assessed as radial growth inhibition during advanced test phase at 10 to 50 uM at 17 degC measured after 48 hr Sclerotinia sclerotiorum None
Antifungal activity against Botryotinia fuckeliana isolate Bcl16 assessed as radial growth inhibition during advanced test phase at 10 to 50 uM at 22 degC measured after 48 hr Botryotinia fuckeliana None
Antifungal activity against Pythium aphanidermatum assessed as radial growth inhibition at 10 to 100 uM Pythium aphanidermatum None
Antifungal activity against Rhizoctonia solani assessed as radial growth inhibition at 10 to 100 uM Rhizoctonia solani None
Antifungal activity against Alternaria alternata assessed as radial growth inhibition at 100 uM Alternaria alternata 50.0 %
Antifungal activity against Botryotinia fuckeliana isolate Bcl16 assessed as radial growth inhibition at 10 to 100 uM Botryotinia fuckeliana None
Antioxidant activity assessed as DPPH free radical scavenging activity after 30 min by TLC autographic assay None None
Antioxidant activity assessed as inhibition of bleaching of water soluble crocin measured every 5 min by spectrophotometric analysis None None
Inhibition of ATP synthesis in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea 74500.0 nM Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
Inhibition of mitochondrial respiration in Phaseolus vulgaris root mitochondria assessed as reduction of oxygen uptake Phaseolus vulgaris 121200.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed respiration during germination after 72 hr Trifolium pratense 53000.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respiration during germination after 72 hr Physalis ixocarpa 52900.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed respiration during germination after 72 hr Lactuca sativa 43000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination after 72 hr Lolium multiflorum 41000.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of root development during seeding stage after 120 hr Trifolium pratense 29500.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense 34400.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr Physalis ixocarpa 10800.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr Physalis ixocarpa 10800.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root development during seeding stage after 120 hr Lactuca sativa 45500.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa 48500.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum 19000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum 17100.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense 28500.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr Physalis ixocarpa 15000.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr Lactuca sativa 45300.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum 14400.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL201083
FDA SRS G1L3HT4CMH
PDB AC6
PubChem 7469
SureChEMBL SCHEMBL40866
ZINC ZINC00330136
CONTENTS