ACIFLUORFEN-METHYL


UNII	9261T4QE1K
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	AHGMXAFUHVRQAD-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
InChI	InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H9ClF3NO5
Molecular Weight	375.68
AlogP	4.75
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	81.34
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Inhibition of protoporphyrin oxidase in Cucumis sativus (cucumber) cotyledon disc assessed as increase in extraplastidic protoporphyrin 9 accumulation at 100 uM incubated in dim light for 2 hr by HPLC analysis relative to control	Cucumis sativus	390.0
Inhibition of protoporphyrin oxidase in Cucumis sativus (cucumber) cotyledon disc assessed as increase in extraplastidic protoporphyrin 9 accumulation at 10 uM incubated in dim light for 2 hr by HPLC analysis relative to control	Cucumis sativus	369.0
Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane production after 20 hr	Scenedesmus acutus	23.44 nM
Growth inhibition of Scenedesmus acutus assessed as changes in packed cell volume	Scenedesmus acutus	70.79 nM
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectroscopy	Scenedesmus acutus	61.66 nM
Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings homogenates assessed as protoporphyrinogen IX formation by spectrophotometry	Zea mays	2.19 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2269735
FDA SRS	9261T4QE1K
PubChem	91642
SureChEMBL	SCHEMBL39092

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).