EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31973457VY
EPA CompTox	DTXSID50203903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31973457VY

EPA CompTox

DTXSID50203903


InChI Key	UJTPZISIAWDGFF-UHFFFAOYSA-N
Smiles	C=CS(=O)(=O)c1ccccc1
InChI	InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2

InChI Key

UJTPZISIAWDGFF-UHFFFAOYSA-N

Smiles

C=CS(=O)(=O)c1ccccc1

InChI

InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2

Property Name	Value
Molecular Formula	C8H8O2S1
Molecular Weight	168.02
AlogP	1.6
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8O2S1

Molecular Weight

168.02

AlogP

1.6

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5535-48-8
NORMAN SUSDAT
FDA SRS	31973457VY
PubChem	79664
ChemSpider	71964.0

Resources

Reference

CAS NUMBER

5535-48-8

NORMAN SUSDAT

FDA SRS

31973457VY

PubChem

79664

ChemSpider

71964.0

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

PHENYL VINYL SULFONE

Structure

Physicochemical Descriptors

Cross References