2,5-DI(BENZYLAMINE)-P-BENZOQUINONE

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Molecule Category Free-form
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 PWGGXCZVOQQDOX-UHFFFAOYSA-N
Smiles O=C1C=C(NCc2ccccc2)C(=O)C=C1NCc3ccccc3
InChI
InChI=1S/C20H18N2O2/c23-19-12-18(22-14-16-9-5-2-6-10-16)20(24)11-17(19)21-13-15-7-3-1-4-8-15/h1-12,21-22H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18N2O2
Molecular Weight 318.37
AlogP 2.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Inhibition of PSI in Echinochloa crus-galli (barnyard grass) assessed as 50% compound concentration required to accept electrons Echinochloa crus-galli 0.23 uM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as chlorophyll loss at 40 uM measured after 5 days treatment (Rvb = 0%) Echinochloa crus-galli 3.5 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as electrolyte leakage at 40 uM measured after 5 days treatment (Rvb = 100%) Echinochloa crus-galli 135.6 %
Herbicidal activity against Physalis ixocarpa assessed as reduction in dry biomass at 40 uM measured after 14 days treatment Physalis ixocarpa None
Herbicidal activity against Phaseolus vulgaris assessed as reduction in dry biomass at 40 uM measured after 14 days treatment Phaseolus vulgaris None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as reduction in dry biomass at 40 uM measured after 14 days treatment Echinochloa crus-galli 76.5 %
Herbicidal activity against Zea mays (maize) assessed as reduction in dry biomass at 40 uM measured after 14 days treatment Zea mays 60.0 %
Inhibition of PSII in Echinochloa crus-galli (barnyard grass) using leaf assessed as inhibition of electron transport at 40 uM measured after 7 to 14 days Echinochloa crus-galli 44.0 %
Induction of chlorophyll a fluorescence curve in green Solanum lycopersicum (tomato) leaf relative to control Solanum lycopersicum None
Induction of chlorophyll a fluorescence curve in Fabaceae (bean) leaf relative to control Fabaceae None
Induction of chlorophyll a fluorescence curve in Zea mays (maize) leaf relative to control Zea mays None
Inhibition of PSI in Echinochloa crus-galli (barnyard grass) using dark-adapted leaf assessed as photosynthetic electron transport at 40 uM measured after 1 hr by chlorophyll fluorescence induction curve assay Echinochloa crus-galli None
Inhibition of PSII in Echinochloa crus-galli (barnyard grass) using dark-adapted leaf assessed as photosynthetic electron transport at 40 uM measured after 1 hr by chlorophyll fluorescence induction curve assay Echinochloa crus-galli None
Herbicidal activity against Physalis ixocarpa using youngest fully expanded leaf assessed as intracellular CO2 concentration at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 254.0 +/- 8.6 uL/L) Physalis ixocarpa 254.3 uL/L
Herbicidal activity against Phaseolus vulgaris using youngest fully expanded leaf assessed as intracellular CO2 concentration at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 256.0 +/- 5.8 uL/L) Phaseolus vulgaris 254.0 uL/L
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as intracellular CO2 concentration at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 171.0 +/- 23.1 uL/L) Echinochloa crus-galli 221.0 uL/L
Herbicidal activity against Zea mays (maize) using youngest fully expanded leaf assessed as intracellular CO2 concentration at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 196.1 +/- 4.9 uL/L) Zea mays 212.0 uL/L
Herbicidal activity against Physalis ixocarpa using youngest fully expanded leaf assessed as stomatal conductance at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 184.6 +/- 36.6 mmol/m'2/s) Physalis ixocarpa 151.2 mmol/m2/s
Herbicidal activity against Phaseolus vulgaris using youngest fully expanded leaf assessed as stomatal conductance at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 161.8 +/- 10 mmol/m'2/s) Phaseolus vulgaris 150.0 mmol/m2/s
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as stomatal conductance at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 100.7 +/- 8.6 mmol/m'2/s) Echinochloa crus-galli 75.3 mmol/m2/s
Herbicidal activity against Zea mays (maize) using youngest fully expanded leaf assessed as stomatal conductance at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 103.9 +/- 6.5 mmol/m'2/s) Zea mays 82.4 mmol/m2/s
Herbicidal activity against Physalis ixocarpa using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 6.3 +/- 0.6 umol/m'2/s) Physalis ixocarpa 5.6 micromol/m2/s
Herbicidal activity against Phaseolus vulgaris using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 7.2 +/- 0.3 umol/m'2/s) Phaseolus vulgaris 7.0 micromol/m2/s
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 10.7 +/- 1.1 umol/m'2/s) Echinochloa crus-galli 4.2 micromol/m2/s
Herbicidal activity against Zea mays (maize) using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 120 hr (Rvb = 8 +/- 0.4 umol/m'2/s) Zea mays 7.2 micromol/m2/s
Herbicidal activity against Phaseolus vulgaris using youngest fully expanded leaf assessed as inhibition of stomatal conductance at 40 uM at 25 to 28 degC measured after 120 hr Phaseolus vulgaris None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 1 hr Echinochloa crus-galli 80.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of stomatal conductance at 40 uM at 25 to 28 degC measured after 1 hr Echinochloa crus-galli 45.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of stomatal conductance at 40 uM at 25 to 28 degC measured after 20 hr Echinochloa crus-galli 62.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 24 hr Echinochloa crus-galli 84.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of stomatal conductance at 40 uM at 25 to 28 degC measured after 120 hr Echinochloa crus-galli None
Herbicidal activity against Phaseolus vulgaris using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 120 hr Phaseolus vulgaris None

Cross References

Resources Reference
ChEMBL CHEMBL2252571
PubChem 12468250
SureChEMBL SCHEMBL2556802
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