EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3JXF0Z0XOI
EPA CompTox	DTXSID0058728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3JXF0Z0XOI

EPA CompTox

DTXSID0058728


InChI Key	RZQNBTMGBODDSK-UWVGGRQHSA-N
Smiles	CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC
InChI	InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1

InChI Key

RZQNBTMGBODDSK-UWVGGRQHSA-N

Smiles

CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC

InChI

InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1

Property Name	Value
Molecular Formula	C12H24N2O4S2
Molecular Weight	324.12
AlogP	-0.11
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	76.66
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H24N2O4S2

Molecular Weight

324.12

AlogP

-0.11

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

76.66

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	121251-02-3
NORMAN SUSDAT
FDA SRS	3JXF0Z0XOI

Resources

Reference

CAS NUMBER

121251-02-3

NORMAN SUSDAT

FDA SRS

3JXF0Z0XOI

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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