EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4C905MSK4W
EPA CompTox	DTXSID7037684

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4C905MSK4W

EPA CompTox

DTXSID7037684


InChI Key	XEEMITFLVGXXQT-UHFFFAOYSA-N
Smiles	CCCC[N+](C)(C)CCCCCC[N+](C)(C)C
InChI	InChI=1S/C15H36N2/c1-7-8-14-17(5,6)15-12-10-9-11-13-16(2,3)4/h7-15H2,1-6H3/q+2

InChI Key

XEEMITFLVGXXQT-UHFFFAOYSA-N

Smiles

CCCC[N+](C)(C)CCCCCC[N+](C)(C)C

InChI

InChI=1S/C15H36N2/c1-7-8-14-17(5,6)15-12-10-9-11-13-16(2,3)4/h7-15H2,1-6H3/q+2

Property Name	Value
Molecular Formula	C15H36N2
Molecular Weight	244.29
AlogP	3.13
Number of Rotational Bond	10.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H36N2

Molecular Weight

244.29

AlogP

3.13

Number of Rotational Bond

10.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	28728-55-4
NORMAN SUSDAT
FDA SRS	4C905MSK4W
PubChem	20640852

Resources

Reference

CAS NUMBER

28728-55-4

NORMAN SUSDAT

FDA SRS

4C905MSK4W

PubChem

20640852

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

POLYBRENE

Structure

Physicochemical Descriptors

Cross References