EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	85MJ2J5MTN
EPA CompTox	DTXSID30219825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

85MJ2J5MTN

EPA CompTox

DTXSID30219825


InChI Key	KRQSKMDJMSKNLA-UHFFFAOYSA-N
Smiles	C(CN1CCNCC1)NCc1ncccc1
InChI	InChI=1S/C12H20N4/c1-2-4-15-12(3-1)11-14-7-10-16-8-5-13-6-9-16/h1-4,13-14H,5-11H2

InChI Key

KRQSKMDJMSKNLA-UHFFFAOYSA-N

Smiles

C(CN1CCNCC1)NCc1ncccc1

InChI

InChI=1S/C12H20N4/c1-2-4-15-12(3-1)11-14-7-10-16-8-5-13-6-9-16/h1-4,13-14H,5-11H2

Property Name	Value
Molecular Formula	C12H20N4
Molecular Weight	220.17
AlogP	0.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	40.19
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H20N4

Molecular Weight

220.17

AlogP

0.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

40.19

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6957-14-8
NORMAN SUSDAT
FDA SRS	85MJ2J5MTN
PubChem	81406
ChemSpider	73454.0

Resources

Reference

CAS NUMBER

6957-14-8

NORMAN SUSDAT

FDA SRS

85MJ2J5MTN

PubChem

81406

ChemSpider

73454.0

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

N-(2-PYRIDYLMETHYL)PIPERAZINE-1-ETHYLAMINE

Structure

Physicochemical Descriptors

Cross References