EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0DGE6IIL97
EPA CompTox	DTXSID4069210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0DGE6IIL97

EPA CompTox

DTXSID4069210


InChI Key	PKQWGBLKCJIMDP-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C
InChI	InChI=1S/C18H22O2S/c1-13(2)15-5-9-17(10-6-15)21(19,20)18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3

InChI Key

PKQWGBLKCJIMDP-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C18H22O2S/c1-13(2)15-5-9-17(10-6-15)21(19,20)18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3

Property Name	Value
Molecular Formula	C18H22O2S1
Molecular Weight	302.13
AlogP	4.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H22O2S1

Molecular Weight

302.13

AlogP

4.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	57913-35-6
NORMAN SUSDAT
FDA SRS	0DGE6IIL97
PubChem	93843
ChemSpider	84702.0

Resources

Reference

CAS NUMBER

57913-35-6

NORMAN SUSDAT

FDA SRS

0DGE6IIL97

PubChem

93843

ChemSpider

84702.0

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

P,P'-DICUMYLSULFONE

Structure

Physicochemical Descriptors

Cross References