EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80199067

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80199067


InChI Key	KPFDKWNWYAXRNJ-WOJBJXKFSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)OCC1OC(C)(C)OC1COS(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1

InChI Key

KPFDKWNWYAXRNJ-WOJBJXKFSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)OCC1OC(C)(C)OC1COS(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1

Property Name	Value
Molecular Formula	C21H26O8S2
Molecular Weight	470.11
AlogP	2.93
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	105.2
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H26O8S2

Molecular Weight

470.11

AlogP

2.93

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

105.2

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	51064-65-4
NORMAN SUSDAT
PubChem	97446
ChemSpider	87954.0

Resources

Reference

CAS NUMBER

51064-65-4

NORMAN SUSDAT

PubChem

97446

ChemSpider

87954.0

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

(4R-TRANS)-2,2-DIMETHYL-1,3-DIOXOLANE-4,5-DIMETHYL BIS(TOLUENE-P-SULPHONATE)

Structure

Physicochemical Descriptors

Cross References