1-(4-BROMOPHENYL)ETHANONE

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Synonyms
UNII 7NB3XRY0C6
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 WYECURVXVYPVAT-UHFFFAOYSA-N
Smiles CC(=O)c1ccc(Br)cc1
InChI
InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7BrO
Molecular Weight 199.04
AlogP 2.32
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 10.0
Assay Description Organism Bioactivity Reference
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 %
Increase of shoot development during seeding stage in Trifolium pratense (red clover) at 200 uM after 120 hr Trifolium pratense None
Increase of shoot development during seeding stage in Physalis ixocarpa up to 50 uM after 120 hr Physalis ixocarpa None
Increase of root development during seeding stage in Trifolium pratense (red clover) at 50 to 300 uM after 120 hr Trifolium pratense None
Increase of root development during seeding stage in Lactuca sativa (lettuce) at 50 to 300 uM after 120 hr Lactuca sativa None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination at > 500 uM after 48 hr Lolium multiflorum 100.0 %
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination at > 500 uM after 48 hr Lactuca sativa 100.0 %
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of root development during seeding stage after 120 hr Trifolium pratense None
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense None
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 None
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum None
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense None
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 None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum None

Cross References

Resources Reference
ChEMBL CHEMBL401928
FDA SRS 7NB3XRY0C6
PDB PBP
PubChem 7466
SureChEMBL SCHEMBL20102
ZINC ZINC00080820
CONTENTS