EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25G65PH99M
EPA CompTox	DTXSID90194301

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25G65PH99M

EPA CompTox

DTXSID90194301


InChI Key	OQXWEZVLEIJVSI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCN1CCN(CCN2CCN(CC2)C(=O)N(CC)CC)C1=O
InChI	InChI=1S/C28H55N5O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-31-25-26-33(28(31)35)24-21-29-19-22-32(23-20-29)27(34)30(5-2)6-3/h4-26H2,1-3H3

InChI Key

OQXWEZVLEIJVSI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCN1CCN(CCN2CCN(CC2)C(=O)N(CC)CC)C1=O

InChI

InChI=1S/C28H55N5O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-31-25-26-33(28(31)35)24-21-29-19-22-32(23-20-29)27(34)30(5-2)6-3/h4-26H2,1-3H3

Property Name	Value
Molecular Formula	C28H55N5O2
Molecular Weight	493.44
AlogP	5.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	18.0
Polar Surface Area	50.34
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H55N5O2

Molecular Weight

493.44

AlogP

5.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

18.0

Polar Surface Area

50.34

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	41340-39-0
NORMAN SUSDAT
FDA SRS	25G65PH99M
PubChem	3033979
ChemSpider	2298540.0

Resources

Reference

CAS NUMBER

41340-39-0

NORMAN SUSDAT

FDA SRS

25G65PH99M

PubChem

3033979

ChemSpider

2298540.0

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

IMPACARZINE

Structure

Physicochemical Descriptors

Cross References