EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	385A69N40W
EPA CompTox	DTXSID20181421

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

385A69N40W

EPA CompTox

DTXSID20181421


InChI Key	SQXSZTQNKBBYPM-UHFFFAOYSA-N
Smiles	O=C([O-])C[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3

InChI Key

SQXSZTQNKBBYPM-UHFFFAOYSA-N

Smiles

O=C([O-])C[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3

Property Name	Value
Molecular Formula	C26H54NO2
Molecular Weight	411.41
AlogP	6.63
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	40.13
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H54NO2

Molecular Weight

411.41

AlogP

6.63

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

40.13

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	26920-62-7
NORMAN SUSDAT
FDA SRS	385A69N40W
PubChem	21149403

Resources

Reference

CAS NUMBER

26920-62-7

NORMAN SUSDAT

FDA SRS

385A69N40W

PubChem

21149403

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

BEHENYL BETAINE

Structure

Physicochemical Descriptors

Cross References