EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HM8PR2X8WU
EPA CompTox	DTXSID90146204

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HM8PR2X8WU

EPA CompTox

DTXSID90146204


InChI Key	AUERUDPETOKUPT-UHFFFAOYSA-N
Smiles	CN1CCN(CCCCl)CC1
InChI	InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3

InChI Key

AUERUDPETOKUPT-UHFFFAOYSA-N

Smiles

CN1CCN(CCCCl)CC1

InChI

InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3

Property Name	Value
Molecular Formula	C8H17Cl1N2
Molecular Weight	176.11
AlogP	0.86
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	6.48
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H17Cl1N2

Molecular Weight

176.11

AlogP

0.86

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

6.48

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	104-16-5
NORMAN SUSDAT
FDA SRS	HM8PR2X8WU
PubChem	66906
ChemSpider	60268.0

Resources

Reference

CAS NUMBER

104-16-5

NORMAN SUSDAT

FDA SRS

HM8PR2X8WU

PubChem

66906

ChemSpider

60268.0

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

PIPERAZINE, 1-(3-CHLOROPROPYL)-4-METHYL-

Structure

Physicochemical Descriptors

Cross References