EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	VKH4J07Q4K
EPA CompTox	DTXSID20962898

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

VKH4J07Q4K

EPA CompTox

DTXSID20962898


InChI Key	KZUZUJNAVUAVOW-UHFFFAOYSA-L
Smiles	[Cl-].[Cl-].C=1C=CC=2C=[N+](C=CC2C1)CCCCCCCCCCCCCCCC[N+]=3C=CC=4C=CC=CC4C3
InChI	InChI=1/C34H46N2.2ClH/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36;;/h13-16,19-24,27-30H,1-12,17-18,25-26H2;2*1H/q+2;;/p-2

InChI Key

KZUZUJNAVUAVOW-UHFFFAOYSA-L

Smiles

[Cl-].[Cl-].C=1C=CC=2C=[N+](C=CC2C1)CCCCCCCCCCCCCCCC[N+]=3C=CC=4C=CC=CC4C3

InChI

InChI=1/C34H46N2.2ClH/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36;;/h13-16,19-24,27-30H,1-12,17-18,25-26H2;2*1H/q+2;;/p-2

Property Name	Value
Molecular Formula	C34H46N2
Molecular Weight	552.3
AlogP	2.74
Number of Rotational Bond	17.0
Polar Surface Area	7.76
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C34H46N2

Molecular Weight

552.3

AlogP

2.74

Number of Rotational Bond

17.0

Polar Surface Area

7.76

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	4310-89-8
NORMAN SUSDAT
FDA SRS	VKH4J07Q4K
PubChem	20304

Resources

Reference

CAS NUMBER

4310-89-8

NORMAN SUSDAT

FDA SRS

VKH4J07Q4K

PubChem

20304

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

HEDAQUINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References