EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	889DYX0816
EPA CompTox	DTXSID10887223

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

889DYX0816

EPA CompTox

DTXSID10887223


InChI Key	KQXDGUVSAAQARU-UHFFFAOYSA-N
Smiles	CCCCCC=CCC=CCCCCCCCC(=O)NCCO
InChI	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)

InChI Key

KQXDGUVSAAQARU-UHFFFAOYSA-N

Smiles

CCCCCC=CCC=CCCCCCCCC(=O)NCCO

InChI

InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)

Property Name	Value
Molecular Formula	C20H37N1O2
Molecular Weight	323.28
AlogP	5.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	52.82
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H37N1O2

Molecular Weight

323.28

AlogP

5.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

52.82

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	68171-52-8
NORMAN SUSDAT
FDA SRS	889DYX0816
PubChem	2183
ChemSpider	4510078.0

Resources

Reference

CAS NUMBER

68171-52-8

NORMAN SUSDAT

FDA SRS

889DYX0816

PubChem

2183

ChemSpider

4510078.0

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

9,12-OCTADECADIENAMIDE, N-(2-HYDROXYETHYL)-, (9Z,12Z)-

Structure

Physicochemical Descriptors

Cross References