EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070690

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070690


InChI Key	LNXMOXFFLALVDY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O
InChI	InChI=1S/C26H48O10/c1-2-3-4-5-6-7-8-9-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-26(29)11-10-25(27)28/h10-11H,2-9,12-24H2,1H3,(H,27,28)/b11-10+

InChI Key

LNXMOXFFLALVDY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O

InChI

InChI=1S/C26H48O10/c1-2-3-4-5-6-7-8-9-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-26(29)11-10-25(27)28/h10-11H,2-9,12-24H2,1H3,(H,27,28)/b11-10+

Property Name	Value
Molecular Formula	C26H48O10
Molecular Weight	520.32
AlogP	3.41
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	29.0
Polar Surface Area	118.98
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H48O10

Molecular Weight

520.32

AlogP

3.41

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

29.0

Polar Surface Area

118.98

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	67845-43-6
NORMAN SUSDAT
PubChem	105762
ChemSpider	4941727.0

Resources

Reference

CAS NUMBER

67845-43-6

NORMAN SUSDAT

PubChem

105762

ChemSpider

4941727.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BUTENEDIOIC ACID (2Z)-, MONO-3,6,9,12,15,18-HEXAOXAOCTACOS-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References