EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IBG71YU5FT
EPA CompTox	DTXSID10863507

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IBG71YU5FT

EPA CompTox

DTXSID10863507


InChI Key	IQBKPMNLEWNTCN-UHFFFAOYSA-N
Smiles	Clc1ccc(CC2CCC3CCCCN3C2)cc1
InChI	InChI=1S/C16H22ClN/c17-15-7-4-13(5-8-15)11-14-6-9-16-3-1-2-10-18(16)12-14/h4-5,7-8,14,16H,1-3,6,9-12H2

InChI Key

IQBKPMNLEWNTCN-UHFFFAOYSA-N

Smiles

Clc1ccc(CC2CCC3CCCCN3C2)cc1

InChI

InChI=1S/C16H22ClN/c17-15-7-4-13(5-8-15)11-14-6-9-16-3-1-2-10-18(16)12-14/h4-5,7-8,14,16H,1-3,6,9-12H2

Property Name	Value
Molecular Formula	C16H22Cl1N1
Molecular Weight	263.14
AlogP	4.15
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H22Cl1N1

Molecular Weight

263.14

AlogP

4.15

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5220-68-8
NORMAN SUSDAT
FDA SRS	IBG71YU5FT

Resources

Reference

CAS NUMBER

5220-68-8

NORMAN SUSDAT

FDA SRS

IBG71YU5FT

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

CLOQUINOZINE

Structure

Physicochemical Descriptors

Cross References