EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JAP63Y87TX
EPA CompTox	DTXSID00233179

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JAP63Y87TX

EPA CompTox

DTXSID00233179


InChI Key	GDMKQKMDYSNLQY-UHFFFAOYSA-N
Smiles	COc1c(cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1)[N+](=O)[O-]
InChI	InChI=1S/C25H27N3O3/c1-31-24-13-12-20(18-23(24)28(29)30)19-26-14-16-27(17-15-26)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25H,14-17,19H2,1H3

InChI Key

GDMKQKMDYSNLQY-UHFFFAOYSA-N

Smiles

COc1c(cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1)[N+](=O)[O-]

InChI

InChI=1S/C25H27N3O3/c1-31-24-13-12-20(18-23(24)28(29)30)19-26-14-16-27(17-15-26)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25H,14-17,19H2,1H3

Property Name	Value
Molecular Formula	C25H27N3O3
Molecular Weight	417.21
AlogP	4.51
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	58.85
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H27N3O3

Molecular Weight

417.21

AlogP

4.51

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

58.85

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	84255-06-1
NORMAN SUSDAT
FDA SRS	JAP63Y87TX
PubChem	3019791
ChemSpider	2286872.0

Resources

Reference

CAS NUMBER

84255-06-1

NORMAN SUSDAT

FDA SRS

JAP63Y87TX

PubChem

3019791

ChemSpider

2286872.0

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-BENZHYDRYL-4-((4-METHOXY-3-NITROPHENYL)METHYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References