EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H5HB2C3TVJ
EPA CompTox	DTXSID10218053

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H5HB2C3TVJ

EPA CompTox

DTXSID10218053


InChI Key	RHZBRCQIKQUQHQ-UHFFFAOYSA-N
Smiles	ClC(=O)CN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C10H6ClNO3/c11-8(13)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4H,5H2

InChI Key

RHZBRCQIKQUQHQ-UHFFFAOYSA-N

Smiles

ClC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C10H6ClNO3/c11-8(13)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4H,5H2

Property Name	Value
Molecular Formula	C10H6Cl1N1O3
Molecular Weight	223.0
AlogP	1.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	54.45
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H6Cl1N1O3

Molecular Weight

223.0

AlogP

1.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

54.45

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6780-38-7
NORMAN SUSDAT
FDA SRS	H5HB2C3TVJ
PubChem	81242
ChemSpider	73299.0

Resources

Reference

CAS NUMBER

6780-38-7

NORMAN SUSDAT

FDA SRS

H5HB2C3TVJ

PubChem

81242

ChemSpider

73299.0

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

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

Structure

Physicochemical Descriptors

Cross References