EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70929370

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70929370


InChI Key	CFAJEDWNNGFOQV-LJIZCISZSA-N
Smiles	O=C(OCC1OC(SC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
InChI	InChI=1/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(26-12)27-11(5)21/h12-16H,6H2,1-5H3

InChI Key

CFAJEDWNNGFOQV-LJIZCISZSA-N

Smiles

O=C(OCC1OC(SC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C

InChI

InChI=1/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(26-12)27-11(5)21/h12-16H,6H2,1-5H3

Property Name	Value
Molecular Formula	C16H22O10S
Molecular Weight	406.09
AlogP	0.35
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	6.0
Polar Surface Area	131.5
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C16H22O10S

Molecular Weight

406.09

AlogP

0.35

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

6.0

Polar Surface Area

131.5

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	13639-50-4
NORMAN SUSDAT
PubChem	112967

Resources

Reference

CAS NUMBER

13639-50-4

NORMAN SUSDAT

PubChem

112967

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

1-THIO-ß-D-GLUCOSE PENTAACETATE

Structure

Physicochemical Descriptors

Cross References