EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00402141

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00402141


InChI Key	FWHYSYZWOFUAAH-UHFFFAOYSA-N
Smiles	Cc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChI	InChI=1S/C16H18O3S/c1-11-5-7-15(8-6-11)19-20(17,18)16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3

InChI Key

FWHYSYZWOFUAAH-UHFFFAOYSA-N

Smiles

Cc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1

InChI

InChI=1S/C16H18O3S/c1-11-5-7-15(8-6-11)19-20(17,18)16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3

Property Name	Value
Molecular Formula	C16H18O3S1
Molecular Weight	290.1
AlogP	3.69
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H18O3S1

Molecular Weight

290.1

AlogP

3.69

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	67811-06-7
NORMAN SUSDAT
PubChem	4342833
ChemSpider	3546794.0

Resources

Reference

CAS NUMBER

67811-06-7

NORMAN SUSDAT

PubChem

4342833

ChemSpider

3546794.0

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-METHYLPHENYL MESITYLENESULFONATE

Structure

Physicochemical Descriptors

Cross References