EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QR3YBZ8V72
EPA CompTox	DTXSID2057734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QR3YBZ8V72

EPA CompTox

DTXSID2057734


InChI Key	PWZDJIUQHUGFRJ-UHFFFAOYSA-N
Smiles	c1ccc(c(c1)N2CCNCC2)Cl
InChI	InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2

InChI Key

PWZDJIUQHUGFRJ-UHFFFAOYSA-N

Smiles

c1ccc(c(c1)N2CCNCC2)Cl

InChI

InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2

Property Name	Value
Molecular Formula	C10H13Cl1N2
Molecular Weight	196.08
AlogP	1.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	15.27
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13Cl1N2

Molecular Weight

196.08

AlogP

1.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

15.27

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	39512-50-0
NORMAN SUSDAT
FDA SRS	QR3YBZ8V72
PubChem	415628
ChemSpider	367977.0

Resources

Reference

CAS NUMBER

39512-50-0

NORMAN SUSDAT

FDA SRS

QR3YBZ8V72

PubChem

415628

ChemSpider

367977.0

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-CHLOROPHENYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References