EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50944561

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50944561


InChI Key	GKUMMDFLKGFCKH-URYVQPGZSA-N
Smiles	CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1

InChI Key

GKUMMDFLKGFCKH-URYVQPGZSA-N

Smiles

CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1

Property Name	Value
Molecular Formula	C12H23NO9S3
Molecular Weight	421.05
AlogP	-0.81
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	166.11
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C12H23NO9S3

Molecular Weight

421.05

AlogP

-0.81

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

166.11

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	21973-56-8
NORMAN SUSDAT
PubChem	656539
ChemSpider	570915.0

Resources

Reference

CAS NUMBER

21973-56-8

NORMAN SUSDAT

PubChem

656539

ChemSpider

570915.0

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

1-S-[5-(METHYLSULFANYL)-N-(SULFOOXY)PENTANIMIDOYL]-1-THIOHEXOPYRANOSE

Structure

Physicochemical Descriptors

Cross References