EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	6BCE7KY501
EPA CompTox	DTXSID10946849

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

6BCE7KY501

EPA CompTox

DTXSID10946849


InChI Key	HDFVMCZXNURVCU-UHFFFAOYSA-N
Smiles	[Br-].[Br-].CC(C)c1ccc(C)cc1OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOc2cc(C)ccc2C(C)C
InChI	InChI=1S/C38H66N2O2/c1-31(2)35-21-19-33(5)29-37(35)41-27-25-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)26-28-42-38-30-34(6)20-22-36(38)32(3)4/h19-22,29-32H,11-18,23-28H2,1-10H3/q+2

InChI Key

HDFVMCZXNURVCU-UHFFFAOYSA-N

Smiles

[Br-].[Br-].CC(C)c1ccc(C)cc1OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOc2cc(C)ccc2C(C)C

InChI

InChI=1S/C38H66N2O2/c1-31(2)35-21-19-33(5)29-37(35)41-27-25-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)26-28-42-38-30-34(6)20-22-36(38)32(3)4/h19-22,29-32H,11-18,23-28H2,1-10H3/q+2

Property Name	Value
Molecular Formula	C38H66N2O2
Molecular Weight	582.51
AlogP	9.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	18.46
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C38H66N2O2

Molecular Weight

582.51

AlogP

9.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

18.46

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	2401-56-1
NORMAN SUSDAT
FDA SRS	6BCE7KY501

Resources

Reference

CAS NUMBER

2401-56-1

NORMAN SUSDAT

FDA SRS

6BCE7KY501

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

DEDITONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References