EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5IO1HZP7ZN
EPA CompTox	DTXSID90188341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5IO1HZP7ZN

EPA CompTox

DTXSID90188341


InChI Key	GZRKXKUVVPSREJ-UHFFFAOYSA-N
Smiles	C1CN(CCN1)c1ncccc1
InChI	InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2

InChI Key

GZRKXKUVVPSREJ-UHFFFAOYSA-N

Smiles

C1CN(CCN1)c1ncccc1

InChI

InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2

Property Name	Value
Molecular Formula	C9H13N3
Molecular Weight	163.11
AlogP	0.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	28.16
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H13N3

Molecular Weight

163.11

AlogP

0.49

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

28.16

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	34803-66-2
NORMAN SUSDAT
FDA SRS	5IO1HZP7ZN
PubChem	94459
ChemSpider	85244.0

Resources

Reference

CAS NUMBER

34803-66-2

NORMAN SUSDAT

FDA SRS

5IO1HZP7ZN

PubChem

94459

ChemSpider

85244.0

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-(2-PYRIDINYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References