EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	70K43Z575E
EPA CompTox	DTXSID90183730

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

70K43Z575E

EPA CompTox

DTXSID90183730


InChI Key	MBNMHBAJUNHZRE-UHFFFAOYSA-M
Smiles	[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O
InChI	InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)

InChI Key

MBNMHBAJUNHZRE-UHFFFAOYSA-M

Smiles

[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O

InChI

InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)

Property Name	Value
Molecular Formula	C5H13N1O6S4
Molecular Weight	310.96
AlogP	-0.01
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	111.98
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C5H13N1O6S4

Molecular Weight

310.96

AlogP

-0.01

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

111.98

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	29547-00-0
NORMAN SUSDAT
FDA SRS	70K43Z575E
PubChem	23666830
ChemSpider	147856.0

Resources

Reference

CAS NUMBER

29547-00-0

NORMAN SUSDAT

FDA SRS

70K43Z575E

PubChem

23666830

ChemSpider

147856.0

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

THIOSULTAP-MONOSODIUM [ISO]

Structure

Physicochemical Descriptors

Cross References