EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	LOY8A0S49U
EPA CompTox	DTXSID60963561

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

LOY8A0S49U

EPA CompTox

DTXSID60963561


InChI Key	LVPGGWVHPIAEMC-UHFFFAOYSA-L
Smiles	[Cl-].[Cl-].O=C(N1C(C)COCC1C)C[N+]2=CC=C(C=C2)C=3C=C[N+](=CC3)CC(=O)N4C(C)COCC4C
InChI	InChI=1/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2

InChI Key

LVPGGWVHPIAEMC-UHFFFAOYSA-L

Smiles

[Cl-].[Cl-].O=C(N1C(C)COCC1C)C[N+]2=CC=C(C=C2)C=3C=C[N+](=CC3)CC(=O)N4C(C)COCC4C

InChI

InChI=1/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2

Property Name	Value
Molecular Formula	C26H36N4O4
Molecular Weight	538.21
AlogP	-4.79
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	66.84
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H36N4O4

Molecular Weight

538.21

AlogP

-4.79

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

66.84

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	4636-83-3
NORMAN SUSDAT
FDA SRS	LOY8A0S49U
PubChem	107850

Resources

Reference

CAS NUMBER

4636-83-3

NORMAN SUSDAT

FDA SRS

LOY8A0S49U

PubChem

107850

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

MORFAMQUAT DICHLORIDE

Structure

Physicochemical Descriptors

Cross References