EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1NJ4DG390G
EPA CompTox	DTXSID10866513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1NJ4DG390G

EPA CompTox

DTXSID10866513


InChI Key	VTBDTEWGXPOCSP-UHFFFAOYSA-N
Smiles	CC(=O)OC(Cc1ccccc1)(Cc2ccccc2)C(=O)OCCN3CCCCC3
InChI	InChI=1S/C25H31NO4/c1-21(27)30-25(19-22-11-5-2-6-12-22,20-23-13-7-3-8-14-23)24(28)29-18-17-26-15-9-4-10-16-26/h2-3,5-8,11-14H,4,9-10,15-20H2,1H3

InChI Key

VTBDTEWGXPOCSP-UHFFFAOYSA-N

Smiles

CC(=O)OC(Cc1ccccc1)(Cc2ccccc2)C(=O)OCCN3CCCCC3

InChI

InChI=1S/C25H31NO4/c1-21(27)30-25(19-22-11-5-2-6-12-22,20-23-13-7-3-8-14-23)24(28)29-18-17-26-15-9-4-10-16-26/h2-3,5-8,11-14H,4,9-10,15-20H2,1H3

Property Name	Value
Molecular Formula	C25H31N1O4
Molecular Weight	409.23
AlogP	3.8
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	55.84
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H31N1O4

Molecular Weight

409.23

AlogP

3.8

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

55.84

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	55837-26-8
NORMAN SUSDAT
FDA SRS	1NJ4DG390G

Resources

Reference

CAS NUMBER

55837-26-8

NORMAN SUSDAT

FDA SRS

1NJ4DG390G

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

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