CHLOROPHTHALIUM

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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 MJQBFSWPMMHVSM-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)N2C(=O)C3=C(CCCC3)C2=O
InChI
InChI=1S/C14H12ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12ClNO2
Molecular Weight 261.7
AlogP 3.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Phytotoxic activity against Scenedesmus acutus assessed as protoporphyrin-IX accumulation at 1 uM incubated for 1 hr Scenedesmus acutus 68.2 nmol/ml
Phytotoxic activity against Scenedesmus acutus assessed as reduction in ethane production after 17 hr Scenedesmus acutus 912.01 nM
Phytotoxic activity against Scenedesmus acutus assessed as reduction in chlorophyll content Scenedesmus acutus 85.11 nM
Herbicidal activity against Echinochloa esculenta assessed as inhibition of root growth Echinochloa esculenta 1412.54 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as ethane production Scenedesmus acutus 616.6 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as growth Scenedesmus acutus 1071.52 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as chlorophyll production Scenedesmus acutus 2454.71 nM
Herbicidal activity against Scenedesmus acutus assessed as ethane production per ml of packed-cell volume at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 0.28 nM/ml pcv) Scenedesmus acutus 8.77 nM
Herbicidal activity against Scenedesmus acutus assessed as protoporphyrin-IX content per ml of packed-cell volume at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 2 nM/ml pcv) Scenedesmus acutus 23.5 nM
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 5.32 mg/ml pcv) Scenedesmus acutus 0.25 mg
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 5.32 mg/ml pcv) Scenedesmus acutus 0.17 mg
Herbicidal activity against Scenedesmus acutus assessed as packed-cell volume per ml of culture at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 6.6 ul pcv/ml) Scenedesmus acutus 2.8 uL
Herbicidal activity against Scenedesmus acutus assessed as packed-cell volume per ml of culture at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 6.6 ul pcv/ml) Scenedesmus acutus 2.4 uL
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-7 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 6.52 mg/ml pcv) Scenedesmus acutus 6.65 mg
Herbicidal activity against Scenedesmus acutus assessed as growth measured as packed-cell volume per ml of culture at 10'-7 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 1.5 ul pcv/ml) Scenedesmus acutus 1.3 uL
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-6 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 6.52 mg/ml pcv) Scenedesmus acutus 4.9 mg
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-5 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 6.52 mg/ml pcv) Scenedesmus acutus 2.85 mg
Herbicidal activity against Scenedesmus acutus assessed as growth measured as packed-cell volume per ml of culture at 10'-6 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 1.5 ul pcv/ml) Scenedesmus acutus 1.1 uL
Herbicidal activity against Scenedesmus acutus assessed as growth measured as packed-cell volume per ml of culture at 10'-5 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 1.5 ul pcv/ml) Scenedesmus acutus 1.0 uL
Phytotoxic activity against Scenedesmus acutus assessed as growth inhibition measured after 20 hr Scenedesmus acutus 100.0 nM
Phytotoxic activity against Scenedesmus acutus assessed as inhibition of carotenoid biosynthesis measured after 48 hr Scenedesmus acutus 70.79 nM
Phytotoxic activity against Scenedesmus acutus assessed as ethane formation measured after 20 hr Scenedesmus acutus 371.54 nM
Phytotoxic activity against Scenedesmus acutus assessed as decrease in chlorophyll measured after 20 hr Scenedesmus acutus 79.43 nM
Inhibition of Protoporphyrinogen IX oxidase in Zea mays (maize) seedlings assessed as proto-IX formation by fluorescence spectrophotometer Zea mays 38.9 nM
Dissociation constant, pKa of the compound None 6.43
Phytotoxicity against Scenedesmus acutus assessed as reduction in ethane production after 20 hr by gas chromatography Scenedesmus acutus 630.96 nM
Phytotoxicity against Scenedesmus acutus assessed as ethane production level per ml of packed cell volume at 10 uM after 20 hr by gas chromatography Scenedesmus acutus 12.0 nmol/ml
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectrophotometry Scenedesmus acutus 79.43 nM
Growth inhibition of Scenedesmus acutus assessed as changes in packed cell volume after 20 min Scenedesmus acutus 100.0 nM
Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry Zea mays 25.12 nM
Phytotoxicity against Scenedesmus acutus assessed as inhibition of chlorophyll content after 48 hr under dark conditions by spectrophotometry relative to untreated control Scenedesmus acutus 79.43 nM
Phytotoxicity against Scenedesmus acutus assessed as inhibition of chlorophyll content after 16 hr by spectrophotometry relative to untreated control Scenedesmus acutus 2.34 %
Growth inhibition of Scenedesmus acutus assessed as packed cell volume per ml of algal culture volume after 16 hr (Rvb = 3.8 ul pcv/ml) Scenedesmus acutus 2.5 uL/ml
Growth inhibition of Scenedesmus acutus assessed as packed cell volume per ml of algal culture volume after 16 hr (Rvb = 3.8 ul pcv/ml) Scenedesmus acutus 2.5 uL/ml
Phytotoxicity against Scenedesmus acutus assessed as inhibition of chlorophyll content after 16 hr by spectrophotometry relative to untreated control Scenedesmus acutus 72.3 %
Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane production after 20 hr Scenedesmus acutus 912.01 nM
Growth inhibition of Scenedesmus acutus assessed as changes in packed cell volume Scenedesmus acutus 100.0 nM
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectroscopy Scenedesmus acutus 79.43 nM
Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings homogenates assessed as protoporphyrinogen IX formation by spectrophotometry Zea mays 25.12 nM
Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis Echinochloa esculenta 12.59 nM
Inhibition of light-induced ethane formation in Scenedesmus acutus after 20 hr Scenedesmus acutus 1000.0 nM
Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis Zea mays 25.12 nM
Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase Zea mays 50.12 nM
Inhibition of light-induced ethane formation in Scenedesmus acutus after 20 hr Scenedesmus acutus 794.33 nM
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as reduction of ethane formation per ml of packed cell volume after 16 hr (Rvb = 11.82 nM) Scenedesmus acutus 12.73 nmol/ml
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as reduction of protoporphyrin-9 accumulation per ml of packed cell volume after 2 hr Scenedesmus acutus 128.65 nmol/ml
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as increase of chlorophyll content after 16 hr (Rvb = 0.94 ug/ml) Scenedesmus acutus 0.99 ug ml-1
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as cell density per micro liter of packed cell volume after 16 hr (Rvb = 2.1 ml) Scenedesmus acutus 2.3 ml

Cross References

Resources Reference
ChEMBL CHEMBL2269745
PubChem 115171
SureChEMBL SCHEMBL315018
CONTENTS