EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VY5DPN1TDU

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VY5DPN1TDU


InChI Key	NUKCGLDCWQXYOQ-UHFFFAOYSA-N
Smiles	C[S](=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCO[S](C)(=O)=O
InChI	InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3

InChI Key

NUKCGLDCWQXYOQ-UHFFFAOYSA-N

Smiles

C[S](=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCO[S](C)(=O)=O

InChI

InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3

Property Name	Value
Molecular Formula	C12H22N2O8S2
Molecular Weight	386.08
AlogP	-1.61
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	127.36
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C12H22N2O8S2

Molecular Weight

386.08

AlogP

-1.61

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

127.36

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2608-24-4
NORMAN SUSDAT
FDA SRS	VY5DPN1TDU

Resources

Reference

CAS NUMBER

2608-24-4

NORMAN SUSDAT

FDA SRS

VY5DPN1TDU

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

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Structure

Physicochemical Descriptors

Cross References