EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60182513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60182513


InChI Key	DFKNUKQYBKNNMA-UHFFFAOYSA-N
Smiles	CC(C)c1c(C(C)C)c(ccc1)S(=O)(=O)O
InChI	InChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4/h5-9H,1-4H3,(H,13,14,15)

InChI Key

DFKNUKQYBKNNMA-UHFFFAOYSA-N

Smiles

CC(C)c1c(C(C)C)c(ccc1)S(=O)(=O)O

InChI

InChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4/h5-9H,1-4H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C12H18O3S1
Molecular Weight	242.1
AlogP	3.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H18O3S1

Molecular Weight

242.1

AlogP

3.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

54.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28261-72-5
NORMAN SUSDAT
PubChem	168789
ChemSpider	147649.0

Resources

Reference

CAS NUMBER

28261-72-5

NORMAN SUSDAT

PubChem

168789

ChemSpider

147649.0

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

DIISOPROPYLBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References