EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00181202

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00181202


InChI Key	IYBVBQKQALCQIP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1c(OCC)cc(NC=C(C(=O)OCC)C(=O)OCC)cc1
InChI	InChI=1S/C26H41NO6/c1-5-9-10-11-12-13-14-15-18-33-23-17-16-21(19-24(23)30-6-2)27-20-22(25(28)31-7-3)26(29)32-8-4/h16-17,19-20,27H,5-15,18H2,1-4H3

InChI Key

IYBVBQKQALCQIP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1c(OCC)cc(NC=C(C(=O)OCC)C(=O)OCC)cc1

InChI

InChI=1S/C26H41NO6/c1-5-9-10-11-12-13-14-15-18-33-23-17-16-21(19-24(23)30-6-2)27-20-22(25(28)31-7-3)26(29)32-8-4/h16-17,19-20,27H,5-15,18H2,1-4H3

Property Name	Value
Molecular Formula	C26H41N1O6
Molecular Weight	463.29
AlogP	6.03
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	83.09
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H41N1O6

Molecular Weight

463.29

AlogP

6.03

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

83.09

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	26692-07-9
NORMAN SUSDAT
PubChem	3015291
ChemSpider	2283456.0

Resources

Reference

CAS NUMBER

26692-07-9

NORMAN SUSDAT

PubChem

3015291

ChemSpider

2283456.0

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

DIETHYL (4-DECYLOXY-3-ETHOXYANILINO)METHYLENEMALONATE

Structure

Physicochemical Descriptors

Cross References