EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5VT390WD2G

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5VT390WD2G


InChI Key	JQVBGTKMTRKHML-UHFFFAOYSA-N
Smiles	[Br-].CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2
InChI	InChI=1S/C26H50NO2/c1-4-7-8-9-10-15-20-27(5-2,6-3)21-22-29-26(28)25(23-16-11-12-17-23)24-18-13-14-19-24/h23-25H,4-22H2,1-3H3/q+1

InChI Key

JQVBGTKMTRKHML-UHFFFAOYSA-N

Smiles

[Br-].CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2

InChI

InChI=1S/C26H50NO2/c1-4-7-8-9-10-15-20-27(5-2,6-3)21-22-29-26(28)25(23-16-11-12-17-23)24-18-13-14-19-24/h23-25H,4-22H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C26H50N1O2
Molecular Weight	408.38
AlogP	6.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	26.3
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H50N1O2

Molecular Weight

408.38

AlogP

6.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

26.3

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	17088-72-1
NORMAN SUSDAT
FDA SRS	5VT390WD2G

Resources

Reference

CAS NUMBER

17088-72-1

NORMAN SUSDAT

FDA SRS

5VT390WD2G

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PENOCTONIUM

Structure

Physicochemical Descriptors

Cross References