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	FMKXKFXUJQNAHC-UHFFFAOYSA-N
Smiles	COc1ccc(c2ccc(OC)c(OC)c2OC)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C16H17NO6/c1-20-10-5-6-11(13(9-10)17(18)19)12-7-8-14(21-2)16(23-4)15(12)22-3/h5-9H,1-4H3

InChI Key

FMKXKFXUJQNAHC-UHFFFAOYSA-N

Smiles

COc1ccc(c2ccc(OC)c(OC)c2OC)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C16H17NO6/c1-20-10-5-6-11(13(9-10)17(18)19)12-7-8-14(21-2)16(23-4)15(12)22-3/h5-9H,1-4H3

Property Name	Value
Molecular Formula	C16H17NO6
Molecular Weight	319.31
AlogP	3.18
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	82.74
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H17NO6

Molecular Weight

319.31

AlogP

3.18

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

82.74

Heavy Atoms

23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Unclassified protein	6250	-	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Unclassified protein

6250

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	6250	-	-	-	-
Homo sapiens	2650	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

6250

Homo sapiens

2650

Resources	Reference
ChEMBL	CHEMBL31779
PubChem	264203

Resources

Reference

ChEMBL

CHEMBL31779

PubChem

264203

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, 23^rd March 2026

2,3,4,4'-TETRAMETHOXY-2'-NITROBIPHENYL

Structure

Physicochemical Descriptors

Pharmacology

Cross References