EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	282Y6K78S7
EPA CompTox	DTXSID0063658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

282Y6K78S7

EPA CompTox

DTXSID0063658


InChI Key	FHBCYOPBRVSSCN-UHFFFAOYSA-N
Smiles	O=Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N=O
InChI	InChI=1S/C16H16N4O2/c21-17-13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(18-22)4-8-16/h1-8H,9-12H2

InChI Key

FHBCYOPBRVSSCN-UHFFFAOYSA-N

Smiles

O=Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N=O

InChI

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

Property Name	Value
Molecular Formula	C16H16N4O2
Molecular Weight	296.13
AlogP	3.81
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	65.34
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H16N4O2

Molecular Weight

296.13

AlogP

3.81

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

65.34

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4963-30-8
NORMAN SUSDAT
FDA SRS	282Y6K78S7
PubChem	78665
ChemSpider	71016.0

Resources

Reference

CAS NUMBER

4963-30-8

NORMAN SUSDAT

FDA SRS

282Y6K78S7

PubChem

78665

ChemSpider

71016.0

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

PIPERAZINE, 1,4-BIS(4-NITROSOPHENYL)-

Structure

Physicochemical Descriptors

Cross References