EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8A5OIA91GT
EPA CompTox	DTXSID10219464

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8A5OIA91GT

EPA CompTox

DTXSID10219464


InChI Key	APMMVXSVJLZZRR-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CCOc1ccc(CC2=NCCc3cc(OC(C)C)c(OC(C)C)cc23)cc1OCC
InChI	InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3

InChI Key

APMMVXSVJLZZRR-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CCOc1ccc(CC2=NCCc3cc(OC(C)C)c(OC(C)C)cc23)cc1OCC

InChI

InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3

Property Name	Value
Molecular Formula	C26H35N1O4
Molecular Weight	425.26
AlogP	5.65
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	49.28
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H35N1O4

Molecular Weight

425.26

AlogP

5.65

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

49.28

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	69373-95-1
NORMAN SUSDAT
FDA SRS	8A5OIA91GT

Resources

Reference

CAS NUMBER

69373-95-1

NORMAN SUSDAT

FDA SRS

8A5OIA91GT

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

DIPROTEVERINE

Structure

Physicochemical Descriptors

Cross References