EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DUS8YJF43A
EPA CompTox	DTXSID50197030

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DUS8YJF43A

EPA CompTox

DTXSID50197030


InChI Key	ZJPJIQGEOFIFSA-UHFFFAOYSA-N
Smiles	OCCN1CCN=C1CCCCC1=NCCN1CCO
InChI	InChI=1S/C14H26N4O2/c19-11-9-17-7-5-15-13(17)3-1-2-4-14-16-6-8-18(14)10-12-20/h19-20H,1-12H2

InChI Key

ZJPJIQGEOFIFSA-UHFFFAOYSA-N

Smiles

OCCN1CCN=C1CCCCC1=NCCN1CCO

InChI

InChI=1S/C14H26N4O2/c19-11-9-17-7-5-15-13(17)3-1-2-4-14-16-6-8-18(14)10-12-20/h19-20H,1-12H2

Property Name	Value
Molecular Formula	C14H26N4O2
Molecular Weight	282.21
AlogP	-0.04
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	71.66
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H26N4O2

Molecular Weight

282.21

AlogP

-0.04

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

71.66

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	47086-45-3
NORMAN SUSDAT
FDA SRS	DUS8YJF43A
PubChem	6452076
ChemSpider	4954518.0

Resources

Reference

CAS NUMBER

47086-45-3

NORMAN SUSDAT

FDA SRS

DUS8YJF43A

PubChem

6452076

ChemSpider

4954518.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2,2'-(BUTANE-1,4-DIYL)BIS(4,5-DIHYDRO-1H-IMIDAZOL-1-ETHANOL)

Structure

Physicochemical Descriptors

Cross References