DNDI1416924

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Synonyms
UNII JN6NK7K14F
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 OBLNWSCLAYSJJR-UHFFFAOYSA-N
Smiles NC1=C(Cl)C(=O)c2ccccc2C1=O
InChI
InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6ClNO2
Molecular Weight 207.61
AlogP 0.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 60.16
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as ethane production Scenedesmus acutus 81283.05 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as growth Scenedesmus acutus 831.76 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as chlorophyll production Scenedesmus acutus 1513.56 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 0.23 nM
Herbicidal activity against Scenedesmus acutus assessed as ethane production per ml of packed-cell volume at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 0.28 nM/ml pcv) Scenedesmus acutus 7.51 nM
Herbicidal activity against Scenedesmus acutus assessed as ethane production per ml of packed-cell volume at 10'-4 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 0.28 nM/ml pcv) Scenedesmus acutus 10.43 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 2.0 nM
Herbicidal activity against Scenedesmus acutus assessed as protoporphyrin-IX content per ml of packed-cell volume at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 2 nM/ml pcv) Scenedesmus acutus 2.0 nM
Herbicidal activity against Scenedesmus acutus assessed as protoporphyrin-IX content per ml of packed-cell volume at 10'-4 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 2 nM/ml pcv) Scenedesmus acutus 3.5 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 3.67 mg
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-4 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 5.32 mg/ml pcv) Scenedesmus acutus 0.0 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 0.07 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 4.2 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 2.6 uL
Herbicidal activity against Scenedesmus acutus assessed as packed-cell volume per ml of culture at 10'-4 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 6.6 ul pcv/ml) Scenedesmus acutus 2.1 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 5.22 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 4.76 mg
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-4 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 6.52 mg/ml pcv) Scenedesmus acutus 4.76 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 1.3 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 1.1 uL
Herbicidal activity against Scenedesmus acutus assessed as growth measured as packed-cell volume per ml of culture at 10'-4 M heterotrophically for 20 hr by phytotoxicity assay (Rvb = 1.5 ul pcv/ml) Scenedesmus acutus 1.1 uL

Cross References

Resources Reference
ChEMBL CHEMBL156959
FDA SRS JN6NK7K14F
PubChem 17748
SureChEMBL SCHEMBL119489
ZINC ZINC01506256
CONTENTS