EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5315UY0MUM
EPA CompTox	DTXSID0041565

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5315UY0MUM

EPA CompTox

DTXSID0041565


InChI Key	PDVQCPFKYPYROG-XFXZXTDPSA-N
Smiles	CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)N(CCO)CCO
InChI	InChI=1S/C22H43NO4/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1

InChI Key

PDVQCPFKYPYROG-XFXZXTDPSA-N

Smiles

CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)N(CCO)CCO

InChI

InChI=1S/C22H43NO4/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1

Property Name	Value
Molecular Formula	C22H43N1O4
Molecular Weight	385.32
AlogP	3.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	81.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H43N1O4

Molecular Weight

385.32

AlogP

3.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

81.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	40716-42-5
NORMAN SUSDAT
FDA SRS	5315UY0MUM
ChemSpider	4945769.0

Resources

Reference

CAS NUMBER

40716-42-5

NORMAN SUSDAT

FDA SRS

5315UY0MUM

ChemSpider

4945769.0

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,N-BIS(2-HYDROXYETHYL)-, (9Z,12R)-

Structure

Physicochemical Descriptors

Cross References