EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	QGV5ZG5741
EPA CompTox	DTXSID0026701

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

QGV5ZG5741

EPA CompTox

DTXSID0026701


InChI Key	JOXIMZWYDAKGHI-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)O
InChI	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

InChI Key

JOXIMZWYDAKGHI-UHFFFAOYSA-N

Smiles

CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

Property Name	Value
Molecular Formula	C7H8O3S1
Molecular Weight	172.02
AlogP	1.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H8O3S1

Molecular Weight

172.02

AlogP

1.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	104-15-4
NORMAN SUSDAT
FDA SRS	QGV5ZG5741
PubChem	6101
ChemSpider	5876.0

Resources

Reference

CAS NUMBER

104-15-4

NORMAN SUSDAT

FDA SRS

QGV5ZG5741

PubChem

6101

ChemSpider

5876.0

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

4-METHYLBENZENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References