EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HYU6CT7QL2
EPA CompTox	DTXSID40217877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HYU6CT7QL2

EPA CompTox

DTXSID40217877


InChI Key	LAIWMWXJMJXQPE-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)C#CC(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C14H15ClN2O/c1-16-8-10-17(11-9-16)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,8-11H2,1H3

InChI Key

LAIWMWXJMJXQPE-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C#CC(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C14H15ClN2O/c1-16-8-10-17(11-9-16)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,8-11H2,1H3

Property Name	Value
Molecular Formula	C14H15Cl1N2O1
Molecular Weight	262.09
AlogP	1.73
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	23.55
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H15Cl1N2O1

Molecular Weight

262.09

AlogP

1.73

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

23.55

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	67543-09-3
NORMAN SUSDAT
FDA SRS	HYU6CT7QL2
PubChem	100786
ChemSpider	91066.0

Resources

Reference

CAS NUMBER

67543-09-3

NORMAN SUSDAT

FDA SRS

HYU6CT7QL2

PubChem

100786

ChemSpider

91066.0

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-CHLOROPHENYL)-3-(4-METHYL-1-PIPERAZINYL)-2-PROPYN-1-ONE

Structure

Physicochemical Descriptors

Cross References