EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WDG35UDX67
EPA CompTox	DTXSID0063789

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WDG35UDX67

EPA CompTox

DTXSID0063789


InChI Key	UUSLLECLCKTJQF-UHFFFAOYSA-N
Smiles	BrCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C9H6BrNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2

InChI Key

UUSLLECLCKTJQF-UHFFFAOYSA-N

Smiles

BrCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C9H6BrNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2

Property Name	Value
Molecular Formula	C9H6Br1N1O2
Molecular Weight	238.96
AlogP	1.64
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

C9H6Br1N1O2

Molecular Weight

238.96

AlogP

1.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.38

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5332-26-3
NORMAN SUSDAT
FDA SRS	WDG35UDX67
PubChem	79244
ChemSpider	70521.0

Resources

Reference

CAS NUMBER

5332-26-3

NORMAN SUSDAT

FDA SRS

WDG35UDX67

PubChem

79244

ChemSpider

70521.0

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-(BROMOMETHYL)-

Structure

Physicochemical Descriptors

Cross References