IOXYNIL

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Search structure


Synonyms	Ioxynil
UNII	8Y734M4V9E
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NRXQIUSYPAHGNM-UHFFFAOYSA-N
Smiles	Oc1c(I)cc(cc1I)C#N
InChI	InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H3I2NO
Molecular Weight	370.91
AlogP	2.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	44.02
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as ethane production	Scenedesmus acutus	100000.0 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as growth	Scenedesmus acutus	100000.0 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as chlorophyll production	Scenedesmus acutus	100000.0 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	0.22 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	0.3 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	2.5 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 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	5.71 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	5.82 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	6.5 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	5.7 uL
Inhibition of Stellaria media protoporphyinogen oxidase assessed as herbicidal activity at 50 g/ha measured after 9 days after treatment under greenhouse by time-course analysis	Stellaria media	90.0 %
Herbicidal activity against Veronica hederaefolia assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Veronica hederifolia	50.0 gAi/ha
Herbicidal activity against Viola arvensis assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Viola arvensis	50.0 gAi/ha
Herbicidal activity against Stellaria media assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Stellaria media	50.0 gAi/ha
Herbicidal activity against Tripleurospermum maritimum subsp. inodorum assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Tripleurospermum maritimum subsp. inodorum	30.0 gAi/ha
Herbicidal activity against Galium aparine assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Galium aparine	100.0 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL509523
FDA SRS	8Y734M4V9E
PubChem	15530
SureChEMBL	SCHEMBL39616
ZINC	ZINC04262023

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).