EcoDrugPlus


Molecule Category	Free-form
UNII	KES1HB07E4
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	NVGOPFQZYCNLDU-UHFFFAOYSA-N
Smiles	CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F
InChI	InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

InChI Key

NVGOPFQZYCNLDU-UHFFFAOYSA-N

Smiles

CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F

InChI

InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

Property Name	Value
Molecular Formula	C12H9ClF3N3O
Molecular Weight	303.67
AlogP	2.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	44.7
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H9ClF3N3O

Molecular Weight

303.67

AlogP

2.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

44.7

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Nicotiana tabacum	-	330	-	-	-
Scenedesmus acutus	-	186.21-208.93	-	-	-
Synechococcus	-	29-31.62	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Nicotiana tabacum

330

Scenedesmus acutus

186.21-208.93

Synechococcus

29-31.62

Resources	Reference
ChEMBL	CHEMBL1881194
FDA SRS	KES1HB07E4
PubChem	33775
SureChEMBL	SCHEMBL54676
ZINC	ZINC00271610

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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