EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7067083

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7067083


InChI Key	LQGIRXNHIMWFSU-UHFFFAOYSA-N
Smiles	CCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O
InChI	InChI=1S/C32H56O11/c1-2-3-4-5-6-7-10-30-11-8-9-12-31(30)43-28-27-41-24-23-39-20-19-37-16-15-35-13-14-36-17-18-38-21-22-40-25-26-42-29-32(33)34/h8-9,11-12H,2-7,10,13-29H2,1H3,(H,33,34)

InChI Key

LQGIRXNHIMWFSU-UHFFFAOYSA-N

Smiles

CCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O

InChI

InChI=1S/C32H56O11/c1-2-3-4-5-6-7-10-30-11-8-9-12-31(30)43-28-27-41-24-23-39-20-19-37-16-15-35-13-14-36-17-18-38-21-22-40-25-26-42-29-32(33)34/h8-9,11-12H,2-7,10,13-29H2,1H3,(H,33,34)

Property Name	Value
Molecular Formula	C32H56O11
Molecular Weight	616.38
AlogP	4.19
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	34.0
Polar Surface Area	120.37
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C32H56O11

Molecular Weight

616.38

AlogP

4.19

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

34.0

Polar Surface Area

120.37

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	25338-58-3
NORMAN SUSDAT
PubChem	168358
ChemSpider	147268.0

Resources

Reference

CAS NUMBER

25338-58-3

NORMAN SUSDAT

PubChem

168358

ChemSpider

147268.0

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

3,6,9,12,15,18,21,24-OCTAOXAHEXACOSANOIC ACID, 26-(OCTYLPHENOXY)-

Structure

Physicochemical Descriptors

Cross References