EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6UD8QA2EG
EPA CompTox	DTXSID20187660

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6UD8QA2EG

EPA CompTox

DTXSID20187660


InChI Key	DREVPGKOIZVPQV-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2
InChI	InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2

InChI Key

DREVPGKOIZVPQV-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2

Property Name	Value
Molecular Formula	C14H12O3S1
Molecular Weight	260.05
AlogP	2.34
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	51.21
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12O3S1

Molecular Weight

260.05

AlogP

2.34

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

51.21

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3406-03-9
NORMAN SUSDAT
FDA SRS	F6UD8QA2EG
PubChem	76949
ChemSpider	69399.0

Resources

Reference

CAS NUMBER

3406-03-9

NORMAN SUSDAT

FDA SRS

F6UD8QA2EG

PubChem

76949

ChemSpider

69399.0

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

1-PHENYL-2-(PHENYLSULPHONYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References