EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID2058706

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID2058706


InChI Key	ZTILAOCGFRDHBH-UHFFFAOYSA-N
Smiles	CC(C)Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1
InChI	InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3

InChI Key

ZTILAOCGFRDHBH-UHFFFAOYSA-N

Smiles

CC(C)Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1

InChI

InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3

Property Name	Value
Molecular Formula	C15H16O4S1
Molecular Weight	292.08
AlogP	3.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H16O4S1

Molecular Weight

292.08

AlogP

3.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	95235-30-6
NORMAN SUSDAT
PubChem	9904141
ChemSpider	8079795.0

Resources

Reference

CAS NUMBER

95235-30-6

NORMAN SUSDAT

PubChem

9904141

ChemSpider

8079795.0

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...

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Last update: Monday, 3 November 2025

4-((4-ISOPROPOXYPHENYL)SULFONYL)PHENOL

Structure

Physicochemical Descriptors

Cross References