EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YID78NF77O
EPA CompTox	DTXSID80192573

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YID78NF77O

EPA CompTox

DTXSID80192573


InChI Key	AQDHXMBUTDLAMD-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)CC(=O)O
InChI	InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

AQDHXMBUTDLAMD-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)CC(=O)O

InChI

InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H10O4S1
Molecular Weight	214.03
AlogP	0.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	71.44
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10O4S1

Molecular Weight

214.03

AlogP

0.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

71.44

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3937-96-0
NORMAN SUSDAT
FDA SRS	YID78NF77O
PubChem	77538
ChemSpider	9381.0

Resources

Reference

CAS NUMBER

3937-96-0

NORMAN SUSDAT

FDA SRS

YID78NF77O

PubChem

77538

ChemSpider

9381.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-TOLUENESULPHONYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References