EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JU7V7ZQ7VD
EPA CompTox	DTXSID70201961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JU7V7ZQ7VD

EPA CompTox

DTXSID70201961


InChI Key	IGBZCOWXSCWSHO-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(Br)s1
InChI	InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3

InChI Key

IGBZCOWXSCWSHO-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(Br)s1

InChI

InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3

Property Name	Value
Molecular Formula	C6H5Br1O1S1
Molecular Weight	203.92
AlogP	2.71
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H5Br1O1S1

Molecular Weight

203.92

AlogP

2.71

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	5370-25-2
NORMAN SUSDAT
FDA SRS	JU7V7ZQ7VD
PubChem	79335
ChemSpider	71655.0

Resources

Reference

CAS NUMBER

5370-25-2

NORMAN SUSDAT

FDA SRS

JU7V7ZQ7VD

PubChem

79335

ChemSpider

71655.0

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-(5-BROMO-2-THIENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References