EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99XD118U2Y
EPA CompTox	DTXSID60178017

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99XD118U2Y

EPA CompTox

DTXSID60178017


InChI Key	SGFBLYBOTWZDDE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C
InChI	InChI=1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1

InChI Key

SGFBLYBOTWZDDE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C

InChI

InChI=1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1

Property Name	Value
Molecular Formula	C23H48N1O2
Molecular Weight	370.37
AlogP	6.5
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	26.3
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H48N1O2

Molecular Weight

370.37

AlogP

6.5

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

26.3

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	23464-76-8
NORMAN SUSDAT
FDA SRS	99XD118U2Y
PubChem	90111
ChemSpider	81347.0

Resources

Reference

CAS NUMBER

23464-76-8

NORMAN SUSDAT

FDA SRS

99XD118U2Y

PubChem

90111

ChemSpider

81347.0

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

CHOLINE STEARATE

Structure

Physicochemical Descriptors

Cross References