EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	Y39HBC4LEH
EPA CompTox	DTXSID50881225

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

Y39HBC4LEH

EPA CompTox

DTXSID50881225


InChI Key	ZZXDRXVIRVJQBT-UHFFFAOYSA-N
Smiles	Cc1cccc(c1C)S(O)(=O)=O
InChI	InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

InChI Key

ZZXDRXVIRVJQBT-UHFFFAOYSA-N

Smiles

Cc1cccc(c1C)S(O)(=O)=O

InChI

InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

Property Name	Value
Molecular Formula	C8H10O3S1
Molecular Weight	186.04
AlogP	1.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H10O3S1

Molecular Weight

186.04

AlogP

1.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	25241-16-1
NORMAN SUSDAT
FDA SRS	Y39HBC4LEH
PubChem	172623
ChemSpider	150801.0

Resources

Reference

CAS NUMBER

25241-16-1

NORMAN SUSDAT

FDA SRS

Y39HBC4LEH

PubChem

172623

ChemSpider

150801.0

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

XYLENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References