EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G58122O5VM
EPA CompTox	DTXSID80192694

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G58122O5VM

EPA CompTox

DTXSID80192694


InChI Key	NDQKGEFMUGSRNS-UHFFFAOYSA-N
Smiles	ClCCCN1CCN(CC1)c1cccc(Cl)c1
InChI	InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2

InChI Key

NDQKGEFMUGSRNS-UHFFFAOYSA-N

Smiles

ClCCCN1CCN(CC1)c1cccc(Cl)c1

InChI

InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2

Property Name	Value
Molecular Formula	C13H18Cl2N2
Molecular Weight	272.08
AlogP	3.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	6.48
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H18Cl2N2

Molecular Weight

272.08

AlogP

3.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

6.48

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	39577-43-0
NORMAN SUSDAT
FDA SRS	G58122O5VM
PubChem	101444
ChemSpider	91667.0

Resources

Reference

CAS NUMBER

39577-43-0

NORMAN SUSDAT

FDA SRS

G58122O5VM

PubChem

101444

ChemSpider

91667.0

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...

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Last update: Monday, 3 November 2025

1-(3-CHLOROPHENYL)-4-(3-CHLOROPROPYL)-PIPERAZINE

Structure

Physicochemical Descriptors

Cross References