EcoDrugPlus


Molecule Category	Free-form
UNII	46GY4Y6567
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 ...

Molecule Category

Free-form

UNII

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 ...


InChI Key	OQMBBFQZGJFLBU-UHFFFAOYSA-N
Smiles	CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
InChI	InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

InChI Key

OQMBBFQZGJFLBU-UHFFFAOYSA-N

Smiles

CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]

InChI

InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

Property Name	Value
Molecular Formula	C15H11ClF3NO4
Molecular Weight	361.7
AlogP	5.22
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	64.28
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H11ClF3NO4

Molecular Weight

361.7

AlogP

5.22

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

64.28

Heavy Atoms

24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Echinochloa esculenta	-	1737.8	-	-	-
Scenedesmus acutus	-	7.08-100	-	-	2.24-92.2
Zea mays	-	1.86-7.94	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Echinochloa esculenta

1737.8

Scenedesmus acutus

7.08-100

2.24-92.2

Zea mays

1.86-7.94

Resources	Reference
ChEMBL	CHEMBL1871400
FDA SRS	46GY4Y6567
PubChem	39327
SureChEMBL	SCHEMBL39004
ZINC	ZINC02006235

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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