EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L1SEA5QNP9
EPA CompTox	DTXSID5041641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L1SEA5QNP9

EPA CompTox

DTXSID5041641


InChI Key	IRLYGRLEBKCYPY-UHFFFAOYSA-N
Smiles	Cc1cc(c(C)cc1)S(=O)(=O)O
InChI	InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

InChI Key

IRLYGRLEBKCYPY-UHFFFAOYSA-N

Smiles

Cc1cc(c(C)cc1)S(=O)(=O)O

InChI

InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)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	609-54-1
NORMAN SUSDAT
FDA SRS	L1SEA5QNP9
PubChem	11868
ChemSpider	11375.0

Resources

Reference

CAS NUMBER

609-54-1

NORMAN SUSDAT

FDA SRS

L1SEA5QNP9

PubChem

11868

ChemSpider

11375.0

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

2,5-DIMETHYLBENZENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References