IOXYNIL OCTANOATE


UNII	75K1F1JBKR
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	QBEXFUOWUYCXNI-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N
InChI	InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H17I2NO2
Molecular Weight	497.11
AlogP	5.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	50.09
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Toxicity in Gossypium hirsutum (cotton) assessed as killing at 1 kg/ha by crop selectivity assay	Gossypium hirsutum	0.0 %
Toxicity in Glycine max (soybean) assessed as killing at 1 kg/ha by crop selectivity assay	Glycine max	0.0 %
Toxicity in Triticum aestivum (wheat) plant assessed as killing at 1 kg/ha by crop selectivity assay	Triticum aestivum	0.0 %
Herbicidal activity against Amaranthus viridis assessed as killing at 1 kg/ha	Amaranthus viridis	10.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 1 kg/ha	Digitaria ciliaris	8.0 %
Herbicidal activity against Persicaria lapathifolia assessed as killing at 1 kg/ha	Persicaria lapathifolia	9.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 1 kg/ha	Echinochloa crus-galli	8.0 %
Toxicity in Gossypium hirsutum (cotton) assessed as killing at 2 kg/ha by crop selectivity assay	Gossypium hirsutum	0.0 %
Toxicity in Triticum aestivum (wheat) plant assessed as killing at 2 kg/ha by crop selectivity assay	Triticum aestivum	0.0 %
Toxicity in Glycine max (soybean) assessed as killing at 2 kg/ha by crop selectivity assay	Glycine max	20.0 %
Herbicidal activity against Amaranthus viridis assessed as killing at 2 kg/ha	Amaranthus viridis	100.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 2 kg/ha	Digitaria ciliaris	80.0 %
Herbicidal activity against Persicaria lapathifolia assessed as killing at 2 kg/ha	Persicaria lapathifolia	90.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 2 kg/ha	Echinochloa crus-galli	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272565
FDA SRS	75K1F1JBKR
PubChem	19730
SureChEMBL	SCHEMBL164304

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).

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).