EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3027790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3027790


InChI Key	JKGLRGGCGUQNEX-UHFFFAOYSA-N
Smiles	ClCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2

InChI Key

JKGLRGGCGUQNEX-UHFFFAOYSA-N

Smiles

ClCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2

Property Name	Value
Molecular Formula	C9H6Cl1N1O2
Molecular Weight	195.01
AlogP	1.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.38
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H6Cl1N1O2

Molecular Weight

195.01

AlogP

1.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.38

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	17564-64-6
NORMAN SUSDAT
PubChem	87154
ChemSpider	78619.0

Resources

Reference

CAS NUMBER

17564-64-6

NORMAN SUSDAT

PubChem

87154

ChemSpider

78619.0

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

2-(CHLOROMETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References