EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JT5Z6XY65S
EPA CompTox	DTXSID30195473

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JT5Z6XY65S

EPA CompTox

DTXSID30195473


InChI Key	ABFSJKJZYUNTMF-UHFFFAOYSA-N
Smiles	Clc1ccc2NC(=O)CC(=O)N(c3ccccc3Cl)c2n1
InChI	InChI=1S/C14H9Cl2N3O2/c15-8-3-1-2-4-10(8)19-13(21)7-12(20)17-9-5-6-11(16)18-14(9)19/h1-6H,7H2,(H,17,20)

InChI Key

ABFSJKJZYUNTMF-UHFFFAOYSA-N

Smiles

Clc1ccc2NC(=O)CC(=O)N(c3ccccc3Cl)c2n1

InChI

InChI=1S/C14H9Cl2N3O2/c15-8-3-1-2-4-10(8)19-13(21)7-12(20)17-9-5-6-11(16)18-14(9)19/h1-6H,7H2,(H,17,20)

Property Name	Value
Molecular Formula	C14H9Cl2N3O2
Molecular Weight	321.01
AlogP	4.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	65.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H9Cl2N3O2

Molecular Weight

321.01

AlogP

4.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

65.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	42785-23-9
NORMAN SUSDAT
FDA SRS	JT5Z6XY65S
PubChem	6451923
ChemSpider	21161308.0

Resources

Reference

CAS NUMBER

42785-23-9

NORMAN SUSDAT

FDA SRS

JT5Z6XY65S

PubChem

6451923

ChemSpider

21161308.0

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, 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-(2-CHLOROPHENYL)-1,3-DIHYDRO-2H-PYRIDO(3,2-B)-1,4-DIAZEPIN-2-ONE 4-OXIDE

Structure

Physicochemical Descriptors

Cross References