EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A85E8KM8J6
EPA CompTox	DTXSID0060357

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A85E8KM8J6

EPA CompTox

DTXSID0060357


InChI Key	CHZXTOCAICMPQR-UHFFFAOYSA-N
Smiles	BrCCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C10H8BrNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2

InChI Key

CHZXTOCAICMPQR-UHFFFAOYSA-N

Smiles

BrCCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C10H8BrNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C10H8Br1N1O2
Molecular Weight	252.97
AlogP	1.68
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	37.38
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H8Br1N1O2

Molecular Weight

252.97

AlogP

1.68

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

37.38

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	574-98-1
NORMAN SUSDAT
FDA SRS	A85E8KM8J6
PubChem	11325
ChemSpider	10848.0

Resources

Reference

CAS NUMBER

574-98-1

NORMAN SUSDAT

FDA SRS

A85E8KM8J6

PubChem

11325

ChemSpider

10848.0

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

Structure

Physicochemical Descriptors

Cross References