EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JH6TZZ7RC7
EPA CompTox	DTXSID90193531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JH6TZZ7RC7

EPA CompTox

DTXSID90193531


InChI Key	AJBWNNKDUMXZLM-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1ccc(cc1)C(=O)O
InChI	InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChI Key

AJBWNNKDUMXZLM-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc(cc1)C(=O)O

InChI

InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H8O4S1
Molecular Weight	200.01
AlogP	0.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	71.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H8O4S1

Molecular Weight

200.01

AlogP

0.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

71.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4052-30-6
NORMAN SUSDAT
FDA SRS	JH6TZZ7RC7
PubChem	77670
ChemSpider	70071.0

Resources

Reference

CAS NUMBER

4052-30-6

NORMAN SUSDAT

FDA SRS

JH6TZZ7RC7

PubChem

77670

ChemSpider

70071.0

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

P-(METHYLSULPHONYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References