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	URYUICQSNYSVGC-UHFFFAOYSA-N
Smiles	COc1c(F)c2c(OC(=O)C)c(OC(=O)C)cc(OC(=O)C)c2c(OC(=O)C)c1OC
InChI	InChI=1S/C20H19FO10/c1-8(22)28-12-7-13(29-9(2)23)17(30-10(3)24)15-14(12)18(31-11(4)25)20(27-6)19(26-5)16(15)21/h7H,1-6H3

InChI Key

URYUICQSNYSVGC-UHFFFAOYSA-N

Smiles

COc1c(F)c2c(OC(=O)C)c(OC(=O)C)cc(OC(=O)C)c2c(OC(=O)C)c1OC

InChI

InChI=1S/C20H19FO10/c1-8(22)28-12-7-13(29-9(2)23)17(30-10(3)24)15-14(12)18(31-11(4)25)20(27-6)19(26-5)16(15)21/h7H,1-6H3

Property Name	Value
Molecular Formula	C20H19FO10
Molecular Weight	438.36
AlogP	1.98
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	123.66
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H19FO10

Molecular Weight

438.36

AlogP

1.98

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

123.66

Heavy Atoms

31.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mycobacterium tuberculosis H37Rv	-	3.9-259179113.46	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mycobacterium tuberculosis H37Rv

3.9-259179113.46

Resources	Reference
ChEMBL	CHEMBL2282513
PubChem	76316243

Resources

Reference

ChEMBL

CHEMBL2282513

PubChem

76316243

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

8-FLUORO-6,7-DIMETHOXYNAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References