EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80207035

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80207035


InChI Key	CHSPKBBITUDSCJ-UHFFFAOYSA-L
Smiles	O=S(=O)([O-])C1=CC=C(C=C1)C.O=S(=O)([O-])C1=CC=C(C=C1)C.OCC[S+](CCO)CCOCC[S+](CCO)CCO
InChI	InChI=1/C12H28O5S2.2C7H8O3S/c13-1-7-18(8-2-14)11-5-17-6-12-19(9-3-15)10-4-16;21-6-2-4-7(5-3-6)11(8,9)10/h13-16H,1-12H2;22-5H,1H3,(H,8,9,10)/q+2;;/p-2

InChI Key

CHSPKBBITUDSCJ-UHFFFAOYSA-L

Smiles

O=S(=O)([O-])C1=CC=C(C=C1)C.O=S(=O)([O-])C1=CC=C(C=C1)C.OCC[S+](CCO)CCOCC[S+](CCO)CCO

InChI

InChI=1/C12H28O5S2.2C7H8O3S/c13-1-7-18(8-2-14)11-5-17-6-12-19(9-3-15)10-4-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h13-16H,1-12H2;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2

Property Name	Value
Molecular Formula	C12H28O5S2
Molecular Weight	658.16
AlogP	0.01
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	204.55
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C12H28O5S2

Molecular Weight

658.16

AlogP

0.01

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

204.55

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	58307-97-4
NORMAN SUSDAT
PubChem	6453598

Resources

Reference

CAS NUMBER

58307-97-4

NORMAN SUSDAT

PubChem

6453598

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

(OXYDIETHYLENE)BIS[BIS(2-HYDROXYETHYL)SULPHONIUM] BIS(TOLUENE-P-SULPHONATE)

Structure

Physicochemical Descriptors

Cross References