EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q5ZUN5RM0T
EPA CompTox	DTXSID40883298

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q5ZUN5RM0T

EPA CompTox

DTXSID40883298


InChI Key	JYDIHAYTECQGQK-FMIVXFBMSA-N
Smiles	CCCCCCC(O)C/C=C/CCCCCCCC(=O)NCCO
InChI	InChI=1S/C20H39NO3/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20(24)21-17-18-22/h9,12,19,22-23H,2-8,10-11,13-18H2,1H3,(H,21,24)/b12-9+

InChI Key

JYDIHAYTECQGQK-FMIVXFBMSA-N

Smiles

CCCCCCC(O)C/C=C/CCCCCCCC(=O)NCCO

InChI

InChI=1S/C20H39NO3/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20(24)21-17-18-22/h9,12,19,22-23H,2-8,10-11,13-18H2,1H3,(H,21,24)/b12-9+

Property Name	Value
Molecular Formula	C20H39N1O3
Molecular Weight	341.29
AlogP	4.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	73.05
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H39N1O3

Molecular Weight

341.29

AlogP

4.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

73.05

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	106-16-1
NORMAN SUSDAT
FDA SRS	Q5ZUN5RM0T
PubChem	6436866
ChemSpider	4941473.0

Resources

Reference

CAS NUMBER

106-16-1

NORMAN SUSDAT

FDA SRS

Q5ZUN5RM0T

PubChem

6436866

ChemSpider

4941473.0

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-OCTADECENAMIDE, 12-HYDROXY-N-(2-HYDROXYETHYL)-, (9Z,12R)-

Structure

Physicochemical Descriptors

Cross References