EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AWQ57Z0E7S
EPA CompTox	DTXSID9042099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AWQ57Z0E7S

EPA CompTox

DTXSID9042099


InChI Key	CKNOIIXFUKKRIC-AVQMFFATSA-N
Smiles	CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCO)CCO
InChI	InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h6-7,9-10,24-25H,2-5,8,11-21H2,1H3/b7-6+,10-9+

InChI Key

CKNOIIXFUKKRIC-AVQMFFATSA-N

Smiles

CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCO)CCO

InChI

InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h6-7,9-10,24-25H,2-5,8,11-21H2,1H3/b7-6+,10-9+

Property Name	Value
Molecular Formula	C22H41N1O3
Molecular Weight	367.31
AlogP	4.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	60.77
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H41N1O3

Molecular Weight

367.31

AlogP

4.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

60.77

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	56863-02-6
NORMAN SUSDAT
FDA SRS	AWQ57Z0E7S
PubChem	6366410
ChemSpider	4896950.0

Resources

Reference

CAS NUMBER

56863-02-6

NORMAN SUSDAT

FDA SRS

AWQ57Z0E7S

PubChem

6366410

ChemSpider

4896950.0

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

LINOLEIC DIETHANOLAMIDE

Structure

Physicochemical Descriptors

Cross References