EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60241578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60241578


InChI Key	LKVNXDNTLJEZSO-IUCAKERBSA-N
Smiles	CCC1(C)O[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1
InChI	InChI=1S/C10H20O8S2/c1-5-10(2)17-8(6-15-19(3,11)12)9(18-10)7-16-20(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1

InChI Key

LKVNXDNTLJEZSO-IUCAKERBSA-N

Smiles

CCC1(C)O[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1

InChI

InChI=1S/C10H20O8S2/c1-5-10(2)17-8(6-15-19(3,11)12)9(18-10)7-16-20(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1

Property Name	Value
Molecular Formula	C10H20O8S2
Molecular Weight	332.06
AlogP	-0.15
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	105.2
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H20O8S2

Molecular Weight

332.06

AlogP

-0.15

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

105.2

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94713-22-1
NORMAN SUSDAT
PubChem	71301326
ChemSpider	57523649.0

Resources

Reference

CAS NUMBER

94713-22-1

NORMAN SUSDAT

PubChem

71301326

ChemSpider

57523649.0

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

(4S-(2ALPHA,4ALPHA,5BETA))-2-ETHYL-2-METHYL-1,3-DIOXOLANE-4,5-BIS(YLMETHYL) DIMETHANESULPHONATE

Structure

Physicochemical Descriptors

Cross References