EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Y4S54RF0B
EPA CompTox	DTXSID50192904

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Y4S54RF0B

EPA CompTox

DTXSID50192904


InChI Key	SXIOLYXSOHUULZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCN(C)C
InChI	InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2)3/h4-21H2,1-3H3

InChI Key

SXIOLYXSOHUULZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCN(C)C

InChI

InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2)3/h4-21H2,1-3H3

Property Name	Value
Molecular Formula	C22H45N1O2
Molecular Weight	355.35
AlogP	6.35
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	29.54
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H45N1O2

Molecular Weight

355.35

AlogP

6.35

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

29.54

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	39840-30-7
NORMAN SUSDAT
FDA SRS	2Y4S54RF0B
PubChem	3016118
ChemSpider	2284122.0

Resources

Reference

CAS NUMBER

39840-30-7

NORMAN SUSDAT

FDA SRS

2Y4S54RF0B

PubChem

3016118

ChemSpider

2284122.0

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

DIMETHYLAMINOETHYL STEARATE

Structure

Physicochemical Descriptors

Cross References