EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5N2K83R1L2
EPA CompTox	DTXSID70202392

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5N2K83R1L2

EPA CompTox

DTXSID70202392


InChI Key	LHQKYSCQIUUKDH-UHFFFAOYSA-N
Smiles	CCCCOc1ccc(OCC(=O)N(CCN2CCCC2)c3ccccc3OC)cc1
InChI	InChI=1S/C25H34N2O4/c1-3-4-19-30-21-11-13-22(14-12-21)31-20-25(28)27(18-17-26-15-7-8-16-26)23-9-5-6-10-24(23)29-2/h5-6,9-14H,3-4,7-8,15-20H2,1-2H3

InChI Key

LHQKYSCQIUUKDH-UHFFFAOYSA-N

Smiles

CCCCOc1ccc(OCC(=O)N(CCN2CCCC2)c3ccccc3OC)cc1

InChI

InChI=1S/C25H34N2O4/c1-3-4-19-30-21-11-13-22(14-12-21)31-20-25(28)27(18-17-26-15-7-8-16-26)23-9-5-6-10-24(23)29-2/h5-6,9-14H,3-4,7-8,15-20H2,1-2H3

Property Name	Value
Molecular Formula	C25H34N2O4
Molecular Weight	426.25
AlogP	4.38
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	51.24
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H34N2O4

Molecular Weight

426.25

AlogP

4.38

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

51.24

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	54063-46-6
NORMAN SUSDAT
FDA SRS	5N2K83R1L2

Resources

Reference

CAS NUMBER

54063-46-6

NORMAN SUSDAT

FDA SRS

5N2K83R1L2

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

FEXICAINE

Structure

Physicochemical Descriptors

Cross References