EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4W9LEY6XW5
EPA CompTox	DTXSID9064899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4W9LEY6XW5

EPA CompTox

DTXSID9064899


InChI Key	GXJLQJFVFMCVHG-UHFFFAOYSA-N
Smiles	CCCCCCCC/C=CCCCCCCCC(=O)OCC(C)C
InChI	InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-

InChI Key

GXJLQJFVFMCVHG-UHFFFAOYSA-N

Smiles

CCCCCCCC/C=CCCCCCCCC(=O)OCC(C)C

InChI

InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-

Property Name	Value
Molecular Formula	C22H42O2
Molecular Weight	338.32
AlogP	7.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	26.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H42O2

Molecular Weight

338.32

AlogP

7.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

26.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	10024-47-2
NORMAN SUSDAT
FDA SRS	4W9LEY6XW5
PubChem	82206
ChemSpider	4940999.0

Resources

Reference

CAS NUMBER

10024-47-2

NORMAN SUSDAT

FDA SRS

4W9LEY6XW5

PubChem

82206

ChemSpider

4940999.0

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-OCTADECENOIC ACID (9Z)-, 2-METHYLPROPYL ESTER

Structure

Physicochemical Descriptors

Cross References