EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID8051415

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

EPA CompTox

DTXSID8051415


InChI Key	HJKYXKSLRZKNSI-UHFFFAOYSA-I
Smiles	[K+].[K+].[K+].[K+].[K+].OS([O-])(=O)=O.[O-]S([O-])(=O)=O.OS(=O)(=O)O[O-].OS(=O)(=O)O[O-]
InChI	InChI=1S/5K.2H2O5S.2H2O4S/c;;;;;21-5-6(2,3)4;21-5(2,3)4/h;;;;;21H,(H,2,3,4);2(H2,1,2,3,4)/q5*+1;;;;/p-5

InChI Key

HJKYXKSLRZKNSI-UHFFFAOYSA-I

Smiles

[K+].[K+].[K+].[K+].[K+].OS([O-])(=O)=O.[O-]S([O-])(=O)=O.OS(=O)(=O)O[O-].OS(=O)(=O)O[O-]

InChI

InChI=1S/5K.2H2O5S.2H2O4S/c;;;;;2*1-5-6(2,3)4;2*1-5(2,3)4/h;;;;;2*1H,(H,2,3,4);2*(H2,1,2,3,4)/q5*+1;;;;/p-5

Property Name	Value
Molecular Formula	H3K5O18S4
Molecular Weight	613.64
AlogP	-21.15
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	331.01
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

H3K5O18S4

Molecular Weight

613.64

AlogP

-21.15

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

331.01

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	70693-62-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

70693-62-8

NORMAN SUSDAT

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

PENTAPOTASSIUM BIS(PEROXYMONOSULPHATE) BIS(SULPHATE)

Structure

Physicochemical Descriptors

Cross References