EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R4R3N5S4JW
EPA CompTox	DTXSID7067031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R4R3N5S4JW

EPA CompTox

DTXSID7067031


InChI Key	OCNZHGHKKQOQCZ-UHFFFAOYSA-N
Smiles	CCCCCCCC/C=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=CCCCCCCCC
InChI	InChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3/b19-17-,20-18-

InChI Key

OCNZHGHKKQOQCZ-UHFFFAOYSA-N

Smiles

CCCCCCCC/C=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=CCCCCCCCC

InChI

InChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3/b19-17-,20-18-

Property Name	Value
Molecular Formula	C36H66O3
Molecular Weight	546.5
AlogP	12.13
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	30.0
Polar Surface Area	43.37
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C36H66O3

Molecular Weight

546.5

AlogP

12.13

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

30.0

Polar Surface Area

43.37

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	24909-72-6
NORMAN SUSDAT
FDA SRS	R4R3N5S4JW
PubChem	90647
ChemSpider	4516817.0

Resources

Reference

CAS NUMBER

24909-72-6

NORMAN SUSDAT

FDA SRS

R4R3N5S4JW

PubChem

90647

ChemSpider

4516817.0

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)-, ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References