EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q8D9N4EZF3
EPA CompTox	DTXSID30169073

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q8D9N4EZF3

EPA CompTox

DTXSID30169073


InChI Key	ZEQHPUCQCWTFRP-UHFFFAOYSA-N
Smiles	ClC(=O)CCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C11H8ClNO3/c12-9(14)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2

InChI Key

ZEQHPUCQCWTFRP-UHFFFAOYSA-N

Smiles

ClC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C11H8ClNO3/c12-9(14)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C11H8Cl1N1O3
Molecular Weight	237.02
AlogP	1.44
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	54.45
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H8Cl1N1O3

Molecular Weight

237.02

AlogP

1.44

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

54.45

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	17137-11-0
NORMAN SUSDAT
FDA SRS	Q8D9N4EZF3
PubChem	86966
ChemSpider	78451.0

Resources

Reference

CAS NUMBER

17137-11-0

NORMAN SUSDAT

FDA SRS

Q8D9N4EZF3

PubChem

86966

ChemSpider

78451.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-PROPIONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References