EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98WN43US3W
EPA CompTox	DTXSID90169817

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98WN43US3W

EPA CompTox

DTXSID90169817


InChI Key	DZUBOXRMAQRSPL-UHFFFAOYSA-N
Smiles	O=C(N1CCN(CC1)C(=O)c1cccnc1)c1cccnc1
InChI	InChI=1S/C16H16N4O2/c21-15(13-3-1-5-17-11-13)19-7-9-20(10-8-19)16(22)14-4-2-6-18-12-14/h1-6,11-12H,7-10H2

InChI Key

DZUBOXRMAQRSPL-UHFFFAOYSA-N

Smiles

O=C(N1CCN(CC1)C(=O)c1cccnc1)c1cccnc1

InChI

InChI=1S/C16H16N4O2/c21-15(13-3-1-5-17-11-13)19-7-9-20(10-8-19)16(22)14-4-2-6-18-12-14/h1-6,11-12H,7-10H2

Property Name	Value
Molecular Formula	C16H16N4O2
Molecular Weight	296.13
AlogP	1.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	66.4
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H16N4O2

Molecular Weight

296.13

AlogP

1.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

66.4

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	17433-19-1
NORMAN SUSDAT
FDA SRS	98WN43US3W
PubChem	87115
ChemSpider	78582.0

Resources

Reference

CAS NUMBER

17433-19-1

NORMAN SUSDAT

FDA SRS

98WN43US3W

PubChem

87115

ChemSpider

78582.0

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

1,4-DINICOTINOYLPIPERAZINE

Structure

Physicochemical Descriptors

Cross References