EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30208794

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30208794


InChI Key	WSKWTLPWVPRMSM-UHFFFAOYSA-L
Smiles	[Na+].O=S(=O)([O-])CCCSSC=1C=CC=CC1NCCCS(=O)(=O)[O-]
InChI	InChI=1/C12H19NO6S4.Na/c14-22(15,16)9-3-7-13-11-5-1-2-6-12(11)21-20-8-4-10-23(17,18)19;/h1-2,5-6,13H,3-4,7-10H2,(H,14,15,16)(H,17,18,19);/q;+1/p-2

InChI Key

WSKWTLPWVPRMSM-UHFFFAOYSA-L

Smiles

[Na+].O=S(=O)([O-])CCCSSC=1C=CC=CC1NCCCS(=O)(=O)[O-]

InChI

InChI=1/C12H19NO6S4.Na/c14-22(15,16)9-3-7-13-11-5-1-2-6-12(11)21-20-8-4-10-23(17,18)19;/h1-2,5-6,13H,3-4,7-10H2,(H,14,15,16)(H,17,18,19);/q;+1/p-2

Property Name	Value
Molecular Formula	C12H19NO6S4
Molecular Weight	421.98
AlogP	-1.29
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	126.43
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C12H19NO6S4

Molecular Weight

421.98

AlogP

-1.29

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

126.43

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	60067-58-5
NORMAN SUSDAT
PubChem	6453901

Resources

Reference

CAS NUMBER

60067-58-5

NORMAN SUSDAT

PubChem

6453901

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

SODIUM HYDROGEN 3-[[2-[(3-SULPHONATOPROPYL)AMINO]PHENYL]DITHIO]PROPANE-1-SULPHONATE

Structure

Physicochemical Descriptors

Cross References