EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z04W6B65F6
EPA CompTox	DTXSID90885202

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z04W6B65F6

EPA CompTox

DTXSID90885202


InChI Key	HWRYIWKGLJIMLG-ZZEZOPTASA-N
Smiles	CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC
InChI	InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-37H2,1-2H3/b20-18-

InChI Key

HWRYIWKGLJIMLG-ZZEZOPTASA-N

Smiles

CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC

InChI

InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-37H2,1-2H3/b20-18-

Property Name	Value
Molecular Formula	C38H74O2
Molecular Weight	562.57
AlogP	13.61
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	34.0
Polar Surface Area	26.3
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C38H74O2

Molecular Weight

562.57

AlogP

13.61

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

34.0

Polar Surface Area

26.3

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	22393-96-0
NORMAN SUSDAT
FDA SRS	Z04W6B65F6
PubChem	5367705
ChemSpider	4519191.0

Resources

Reference

CAS NUMBER

22393-96-0

NORMAN SUSDAT

FDA SRS

Z04W6B65F6

PubChem

5367705

ChemSpider

4519191.0

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

EICOSANOIC ACID, (9Z)-9-OCTADECEN-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References