EcoDrugPlus


Molecule Category	Free-form
UNII	UAU9RK6UHZ
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	FHPIULWDFMBJQJ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccccc1N2C(=O)c3ccccc3C2=O
InChI	InChI=1S/C14H8N2O4/c17-13-9-5-1-2-6-10(9)14(18)15(13)11-7-3-4-8-12(11)16(19)20/h1-8H

InChI Key

FHPIULWDFMBJQJ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccccc1N2C(=O)c3ccccc3C2=O

InChI

InChI=1S/C14H8N2O4/c17-13-9-5-1-2-6-10(9)14(18)15(13)11-7-3-4-8-12(11)16(19)20/h1-8H

Property Name	Value
Molecular Formula	C14H8N2O4
Molecular Weight	268.22
AlogP	2.33
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	83.19
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H8N2O4

Molecular Weight

268.22

AlogP

2.33

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

83.19

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel	-	-	-	133560	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Voltage-gated ion channel Voltage-gated sodium channel

133560

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	133560	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

133560

Resources	Reference
CAS NUMBER	34442-94-9
ChEMBL	CHEMBL97672
FDA SRS	UAU9RK6UHZ
PubChem	101313
SureChEMBL	SCHEMBL5846779
ZINC	ZINC03898275

Resources

Reference

CAS NUMBER

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

2-(2-NITROPHENYL)ISOINDOLINE-1,3-DIONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References