EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	4ZHF5BMF7N
EPA CompTox	DTXSID1045035

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

4ZHF5BMF7N

EPA CompTox

DTXSID1045035


InChI Key	LBLYYCQCTBFVLH-UHFFFAOYSA-N
Smiles	Cc1ccccc1S(=O)(=O)O
InChI	InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

InChI Key

LBLYYCQCTBFVLH-UHFFFAOYSA-N

Smiles

Cc1ccccc1S(=O)(=O)O

InChI

InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(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	88-20-0
NORMAN SUSDAT
FDA SRS	4ZHF5BMF7N
PubChem	6925
ChemSpider	6659.0

Resources

Reference

CAS NUMBER

88-20-0

NORMAN SUSDAT

FDA SRS

4ZHF5BMF7N

PubChem

6925

ChemSpider

6659.0

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-METHYLBENZENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References