EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5LW6721QE6
EPA CompTox	DTXSID5066243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5LW6721QE6

EPA CompTox

DTXSID5066243


InChI Key	WRPMUZXHQKAAIC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChI	InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3/b20-18+

InChI Key

WRPMUZXHQKAAIC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3/b20-18+

Property Name	Value
Molecular Formula	C36H70O2
Molecular Weight	534.54
AlogP	12.83
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	32.0
Polar Surface Area	26.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H70O2

Molecular Weight

534.54

AlogP

12.83

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

32.0

Polar Surface Area

26.3

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	17673-49-3
NORMAN SUSDAT
FDA SRS	5LW6721QE6
PubChem	87224
ChemSpider	78685.0

Resources

Reference

CAS NUMBER

17673-49-3

NORMAN SUSDAT

FDA SRS

5LW6721QE6

PubChem

87224

ChemSpider

78685.0

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)-, OCTADECYL ESTER

Structure

Physicochemical Descriptors

Cross References