EcoDrugPlus


Molecule Category	Salt-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

Salt-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	VYTFTYNIPFOJCR-UHFFFAOYSA-N
Smiles	CCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCC)c4ccccc34)cc2)c5ccccc15.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChI	InChI=1S/C30H36N4.2F6P/c1-3-5-19-31-23-33(29-13-9-7-11-27(29)31)21-25-15-17-26(18-16-25)22-34-24-32(20-6-4-2)28-12-8-10-14-30(28)34;21-7(2,3,4,5)6/h7-18,23-24H,3-6,19-22H2,1-2H3;;/q+2;2-1

InChI Key

VYTFTYNIPFOJCR-UHFFFAOYSA-N

Smiles

CCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCC)c4ccccc34)cc2)c5ccccc15.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C30H36N4.2F6P/c1-3-5-19-31-23-33(29-13-9-7-11-27(29)31)21-25-15-17-26(18-16-25)22-34-24-32(20-6-4-2)28-12-8-10-14-30(28)34;2*1-7(2,3,4,5)6/h7-18,23-24H,3-6,19-22H2,1-2H3;;/q+2;2*-1

Property Name	Value
Molecular Formula	C30H36F12N4P2
Molecular Weight	742.56
AlogP	9.51
Number of Rotational Bond	10.0
Polar Surface Area	17.61
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H36F12N4P2

Molecular Weight

742.56

AlogP

9.51

Number of Rotational Bond

10.0

Polar Surface Area

17.61

Heavy Atoms

34.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	18700-55700	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

18700-55700

Resources	Reference
ChEMBL	CHEMBL2298282
PubChem	76309606

Resources

Reference

ChEMBL

CHEMBL2298282

PubChem

76309606

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

3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-BUTYL-BENZIMIDAZOLIUM)BIS(HEXAFLUOROPHOSPHATE)

Structure

Physicochemical Descriptors

Pharmacology

Cross References