EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20217774

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20217774


InChI Key	CEYNVXHLYOPGKZ-UHFFFAOYSA-M
Smiles	[Na+].CNC(=O)CSS(=O)(=O)[O-]
InChI	InChI=1S/C3H7NO4S2/c1-4-3(5)2-9-10(6,7)8/h2H2,1H3,(H,4,5)(H,6,7,8)

InChI Key

CEYNVXHLYOPGKZ-UHFFFAOYSA-M

Smiles

[Na+].CNC(=O)CSS(=O)(=O)[O-]

InChI

InChI=1S/C3H7NO4S2/c1-4-3(5)2-9-10(6,7)8/h2H2,1H3,(H,4,5)(H,6,7,8)

Property Name	Value
Molecular Formula	C3H7N1O4S2
Molecular Weight	184.98
AlogP	0.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	86.96
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C3H7N1O4S2

Molecular Weight

184.98

AlogP

0.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

86.96

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	67429-43-0
NORMAN SUSDAT
PubChem	102267584
ChemSpider	4957735.0

Resources

Reference

CAS NUMBER

67429-43-0

NORMAN SUSDAT

PubChem

102267584

ChemSpider

4957735.0

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...

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Last update: Monday, 3 November 2025

SODIUM S-(2-(METHYLAMINO)-2-OXOETHYL) THIOSULPHATE

Structure

Physicochemical Descriptors

Cross References