EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10170824

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10170824


InChI Key	LEAGCIWJKRFYRT-UHFFFAOYSA-N
Smiles	Clc1cc2c([nH]c3c2CCNC3=O)cc1
InChI	InChI=1S/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)

InChI Key

LEAGCIWJKRFYRT-UHFFFAOYSA-N

Smiles

Clc1cc2c([nH]c3c2CCNC3=O)cc1

InChI

InChI=1S/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)

Property Name	Value
Molecular Formula	C11H9Cl1N2O1
Molecular Weight	220.04
AlogP	2.11
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Polar Surface Area	44.89
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H9Cl1N2O1

Molecular Weight

220.04

AlogP

2.11

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Polar Surface Area

44.89

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	17952-83-9
NORMAN SUSDAT
PubChem	197964
ChemSpider	171343.0

Resources

Reference

CAS NUMBER

17952-83-9

NORMAN SUSDAT

PubChem

197964

ChemSpider

171343.0

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

1H-PYRIDO(3,4-B)INDOL-1-ONE, 2,3,4,9-TETRAHYDRO-6-CHLORO-

Structure

Physicochemical Descriptors

Cross References