EcoDrugPlus


Synonyms	Hexafluorenium Hexafluorenium cation Hexafluorenium ion Hexafluronium
Status
Molecule Category	Free-form
UNII	55W5L6G81R
EPA CompTox	DTXSID00859333

Synonyms

Hexafluorenium

Hexafluorenium cation

Hexafluorenium ion

Hexafluronium

Status

Molecule Category

Free-form

UNII

55W5L6G81R

EPA CompTox

DTXSID00859333


InChI Key	HDZAQYPYABGTCL-UHFFFAOYSA-N
Smiles	C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChI	InChI=1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2

InChI Key

HDZAQYPYABGTCL-UHFFFAOYSA-N

Smiles

C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21

InChI

InChI=1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2

Property Name	Value
Molecular Formula	C36H42N2+2
Molecular Weight	502.75
AlogP	8.24
Number of Rotational Bond	9.0
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H42N2+2

Molecular Weight

502.75

AlogP

8.24

Number of Rotational Bond

9.0

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	4844-10-4
ChEBI	135804
ChEMBL	CHEMBL1201349
DrugBank	DB00941
DrugCentral	1365
FDA SRS	55W5L6G81R
PubChem	3601
SureChEMBL	SCHEMBL487495
ZINC	ZINC000001566899

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

DrugBank

DrugCentral

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, 23^rd March 2026

HEXAFLUORENIUM

Structure

Physicochemical Descriptors

Cross References