EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	A7Y5FRU0FZ
EPA CompTox	DTXSID60194813

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

A7Y5FRU0FZ

EPA CompTox

DTXSID60194813


InChI Key	HZYBADZYPWHPSH-UHFFFAOYSA-N
Smiles	Cl.N#CCCN1CCN(C=2C=CC=C(Cl)C2)CC1
InChI	InChI=1/C13H16ClN3.ClH/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15;/h1,3-4,11H,2,6-10H2;1H

InChI Key

HZYBADZYPWHPSH-UHFFFAOYSA-N

Smiles

Cl.N#CCCN1CCN(C=2C=CC=C(Cl)C2)CC1

InChI

InChI=1/C13H16ClN3.ClH/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15;/h1,3-4,11H,2,6-10H2;1H

Property Name	Value
Molecular Formula	C13H16ClN3
Molecular Weight	285.08
AlogP	2.8
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	30.27
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H16ClN3

Molecular Weight

285.08

AlogP

2.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

30.27

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	42002-65-3
NORMAN SUSDAT
FDA SRS	A7Y5FRU0FZ
PubChem	21149445

Resources

Reference

CAS NUMBER

42002-65-3

NORMAN SUSDAT

FDA SRS

A7Y5FRU0FZ

PubChem

21149445

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(3-CHLOROPHENYL)PIPERAZINE-1-PROPIONONITRILE MONOHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References