EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CLN9M1L4HM
EPA CompTox	DTXSID40939128

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CLN9M1L4HM

EPA CompTox

DTXSID40939128


InChI Key	PSLXVIRZPPLZRY-UHFFFAOYSA-N
Smiles	O=C1NC=2C=CC(Cl)=CC2C(=NC1)C3CCCCC3
InChI	InChI=1/C15H17ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,19)

InChI Key

PSLXVIRZPPLZRY-UHFFFAOYSA-N

Smiles

O=C1NC=2C=CC(Cl)=CC2C(=NC1)C3CCCCC3

InChI

InChI=1/C15H17ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,19)

Property Name	Value
Molecular Formula	C15H17ClN2O
Molecular Weight	276.1
AlogP	4.31
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	44.95
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H17ClN2O

Molecular Weight

276.1

AlogP

4.31

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

44.95

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1789-33-9
NORMAN SUSDAT
FDA SRS	CLN9M1L4HM
PubChem	135760552

Resources

Reference

CAS NUMBER

1789-33-9

NORMAN SUSDAT

FDA SRS

CLN9M1L4HM

PubChem

135760552

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

7-CHLORO-5-CYCLOHEXYL-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE

Structure

Physicochemical Descriptors

Cross References