EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8QDW7AGZ9C
EPA CompTox	DTXSID10144121

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8QDW7AGZ9C

EPA CompTox

DTXSID10144121


InChI Key	XUDYHODVSUXRPW-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(Sc2ccccc2)cc1
InChI	InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3

InChI Key

XUDYHODVSUXRPW-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(Sc2ccccc2)cc1

InChI

InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3

Property Name	Value
Molecular Formula	C14H12O1S1
Molecular Weight	228.06
AlogP	4.04
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O1S1

Molecular Weight

228.06

AlogP

4.04

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	10169-55-8
NORMAN SUSDAT
FDA SRS	8QDW7AGZ9C
PubChem	66287
ChemSpider	13873.0

Resources

Reference

CAS NUMBER

10169-55-8

NORMAN SUSDAT

FDA SRS

8QDW7AGZ9C

PubChem

66287

ChemSpider

13873.0

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-(4-(PHENYLTHIO)PHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References