EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8I784TV08
EPA CompTox	DTXSID1068807

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8I784TV08

EPA CompTox

DTXSID1068807


InChI Key	XHUUHJFOYQREKL-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC(=O)N(CCO)CCO
InChI	InChI=1S/C22H45NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)23(17-19-24)18-20-25/h21,24-25H,3-20H2,1-2H3

InChI Key

XHUUHJFOYQREKL-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC(=O)N(CCO)CCO

InChI

InChI=1S/C22H45NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)23(17-19-24)18-20-25/h21,24-25H,3-20H2,1-2H3

Property Name	Value
Molecular Formula	C22H45N1O3
Molecular Weight	371.34
AlogP	4.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	60.77
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H45N1O3

Molecular Weight

371.34

AlogP

4.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

60.77

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52794-79-3
NORMAN SUSDAT
FDA SRS	B8I784TV08
PubChem	104328
ChemSpider	94188.0

Resources

Reference

CAS NUMBER

52794-79-3

NORMAN SUSDAT

FDA SRS

B8I784TV08

PubChem

104328

ChemSpider

94188.0

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

ISOOCTADECANAMIDE, N,N-BIS(2-HYDROXYETHYL)-

Structure

Physicochemical Descriptors

Cross References