EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3FR8BJM7L
EPA CompTox	DTXSID00232849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3FR8BJM7L

EPA CompTox

DTXSID00232849


InChI Key	CNLLZFMYHPQEGU-UHFFFAOYSA-N
Smiles	Clc1cc(ccc1)C1(CCNCC1)C(=O)N1CCCC1
InChI	InChI=1S/C16H21ClN2O/c17-14-5-3-4-13(12-14)16(6-8-18-9-7-16)15(20)19-10-1-2-11-19/h3-5,12,18H,1-2,6-11H2

InChI Key

CNLLZFMYHPQEGU-UHFFFAOYSA-N

Smiles

Clc1cc(ccc1)C1(CCNCC1)C(=O)N1CCCC1

InChI

InChI=1S/C16H21ClN2O/c17-14-5-3-4-13(12-14)16(6-8-18-9-7-16)15(20)19-10-1-2-11-19/h3-5,12,18H,1-2,6-11H2

Property Name	Value
Molecular Formula	C16H21Cl1N2O1
Molecular Weight	292.13
AlogP	2.58
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.34
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H21Cl1N2O1

Molecular Weight

292.13

AlogP

2.58

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.34

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	83949-26-2
NORMAN SUSDAT
FDA SRS	H3FR8BJM7L
PubChem	98057
ChemSpider	88530.0

Resources

Reference

CAS NUMBER

83949-26-2

NORMAN SUSDAT

FDA SRS

H3FR8BJM7L

PubChem

98057

ChemSpider

88530.0

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-((4-(3-CHLOROPHENYL)-4-PIPERIDYL)CARBONYL)PYRROLIDINE

Structure

Physicochemical Descriptors

Cross References