EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	40Z22S8DO8
EPA CompTox	DTXSID80996033

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

40Z22S8DO8

EPA CompTox

DTXSID80996033


InChI Key	NHUWXMNVGMRODJ-UHFFFAOYSA-P
Smiles	[Cl-].[Cl-].COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)cc4c3c2c1
InChI	InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2

InChI Key

NHUWXMNVGMRODJ-UHFFFAOYSA-P

Smiles

[Cl-].[Cl-].COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)cc4c3c2c1

InChI

InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2

Property Name	Value
Molecular Formula	C46H50N6O2
Molecular Weight	718.4
AlogP	7.98
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	63.08
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C46H50N6O2

Molecular Weight

718.4

AlogP

7.98

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

63.08

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	74517-42-3
NORMAN SUSDAT
FDA SRS	40Z22S8DO8

Resources

Reference

CAS NUMBER

74517-42-3

NORMAN SUSDAT

FDA SRS

40Z22S8DO8

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

DITERCALINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References