EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4QZ2TA8SHF
EPA CompTox	DTXSID00177685

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4QZ2TA8SHF

EPA CompTox

DTXSID00177685


InChI Key	UHMPEFGBZXKWTQ-UHFFFAOYSA-N
Smiles	BrCc1ccc2sc3c(cccc3)c(=O)c2c1
InChI	InChI=1S/C14H9BrOS/c15-8-9-5-6-13-11(7-9)14(16)10-3-1-2-4-12(10)17-13/h1-7H,8H2

InChI Key

UHMPEFGBZXKWTQ-UHFFFAOYSA-N

Smiles

BrCc1ccc2sc3c(cccc3)c(=O)c2c1

InChI

InChI=1S/C14H9BrOS/c15-8-9-5-6-13-11(7-9)14(16)10-3-1-2-4-12(10)17-13/h1-7H,8H2

Property Name	Value
Molecular Formula	C14H9Br1O1S1
Molecular Weight	303.96
AlogP	4.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H9Br1O1S1

Molecular Weight

303.96

AlogP

4.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	23117-71-7
NORMAN SUSDAT
FDA SRS	4QZ2TA8SHF
PubChem	90001
ChemSpider	81247.0

Resources

Reference

CAS NUMBER

23117-71-7

NORMAN SUSDAT

FDA SRS

4QZ2TA8SHF

PubChem

90001

ChemSpider

81247.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(BROMOMETHYL)-9H-THIOXANTHEN-9-ONE

Structure

Physicochemical Descriptors

Cross References