EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P6TE7B2EYY
EPA CompTox	DTXSID70167412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P6TE7B2EYY

EPA CompTox

DTXSID70167412


InChI Key	VCZGAOMAWKGNEF-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C16H16N4O4/c21-19(22)15-5-1-13(2-6-15)17-9-11-18(12-10-17)14-3-7-16(8-4-14)20(23)24/h1-8H,9-12H2

InChI Key

VCZGAOMAWKGNEF-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C16H16N4O4/c21-19(22)15-5-1-13(2-6-15)17-9-11-18(12-10-17)14-3-7-16(8-4-14)20(23)24/h1-8H,9-12H2

Property Name	Value
Molecular Formula	C16H16N4O4
Molecular Weight	328.12
AlogP	2.83
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	92.76
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H16N4O4

Molecular Weight

328.12

AlogP

2.83

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

92.76

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	16264-05-4
NORMAN SUSDAT
FDA SRS	P6TE7B2EYY
PubChem	85353
ChemSpider	76978.0

Resources

Reference

CAS NUMBER

16264-05-4

NORMAN SUSDAT

FDA SRS

P6TE7B2EYY

PubChem

85353

ChemSpider

76978.0

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-BIS(4-NITROPHENYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References