EcoDrugPlus


Molecule Category	Free-form
UNII	U80T84L776
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	ZMYFCFLJBGAQRS-IRXDYDNUSA-N
Smiles	Fc1ccc(cc1)[C@]2(Cn3cncn3)O[C@H]2c4ccccc4Cl
InChI	InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1

InChI Key

ZMYFCFLJBGAQRS-IRXDYDNUSA-N

Smiles

Fc1ccc(cc1)[C@]2(Cn3cncn3)O[C@H]2c4ccccc4Cl

InChI

InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1

Property Name	Value
Molecular Formula	C17H13ClFN3O
Molecular Weight	329.76
AlogP	3.43
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.24
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H13ClFN3O

Molecular Weight

329.76

AlogP

3.43

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.24

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

23.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Fusarium graminearum	10800000-10800000	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Fusarium graminearum

10800000-10800000

Resources	Reference
ChEMBL	CHEMBL486029
FDA SRS	U80T84L776
PubChem	11759286
SureChEMBL	SCHEMBL1441374
ZINC	ZINC00967738

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

EPOXICONAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References