EcoDrugPlus


Molecule Category	Free-form
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

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	AOEJEKHKFQWMNY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccccc1C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F
InChI	InChI=1S/C20H10BrClF3N3O4/c21-16-14(9-26)17(11-5-7-12(22)8-6-11)27(18(16)20(23,24)25)10-32-19(29)13-3-1-2-4-15(13)28(30)31/h1-8H,10H2

InChI Key

AOEJEKHKFQWMNY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccccc1C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F

InChI

InChI=1S/C20H10BrClF3N3O4/c21-16-14(9-26)17(11-5-7-12(22)8-6-11)27(18(16)20(23,24)25)10-32-19(29)13-3-1-2-4-15(13)28(30)31/h1-8H,10H2

Property Name	Value
Molecular Formula	C20H10BrClF3N3O4
Molecular Weight	528.66
AlogP	6.85
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	100.84
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H10BrClF3N3O4

Molecular Weight

528.66

AlogP

6.85

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

100.84

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL2228564
PubChem	25149150

Resources

Reference

ChEMBL

CHEMBL2228564

PubChem

25149150

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

(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-NITROBENZOATE

Structure

Physicochemical Descriptors

Cross References