EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	XTJVECSKUSTBFN-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc2CC(=O)N(C(=O)CCl)c2c1
InChI	InChI=1S/C12H10ClNO4/c1-18-12(17)8-3-2-7-5-10(15)14(9(7)4-8)11(16)6-13/h2-4H,5-6H2,1H3

InChI Key

XTJVECSKUSTBFN-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc2CC(=O)N(C(=O)CCl)c2c1

InChI

InChI=1S/C12H10ClNO4/c1-18-12(17)8-3-2-7-5-10(15)14(9(7)4-8)11(16)6-13/h2-4H,5-6H2,1H3

Property Name	Value
Molecular Formula	C12H10Cl1N1O4
Molecular Weight	267.03
AlogP	1.13
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	63.68
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H10Cl1N1O4

Molecular Weight

267.03

AlogP

1.13

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

63.68

Heavy Atoms

18.0

Resources	Reference
NORMAN SUSDAT
PubChem	42634136
ChemSpider	29272361.0

Resources

Reference

NORMAN SUSDAT

PubChem

42634136

ChemSpider

29272361.0

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

1-(2-CHLORO-ACETYL)-2-OXO-2,3-DIHYDRO-1H-INDOLE-6-CARBOXYLIC ACID METHYL ESTER

Structure

Physicochemical Descriptors

Cross References