EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID30872797

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID30872797


InChI Key	HGJYOHAIVZXUML-UHFFFAOYSA-M
Smiles	[K+].O=S(=O)([O-])C1=CC=CC(=C1)S(=O)(=O)C=2C=CC=CC2
InChI	InChI=1/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1

InChI Key

HGJYOHAIVZXUML-UHFFFAOYSA-M

Smiles

[K+].O=S(=O)([O-])C1=CC=CC(=C1)S(=O)(=O)C=2C=CC=CC2

InChI

InChI=1/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1

Property Name	Value
Molecular Formula	C12H10O5S2
Molecular Weight	335.95
AlogP	-1.57
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	91.34
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H10O5S2

Molecular Weight

335.95

AlogP

-1.57

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

91.34

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63316-43-8
NORMAN SUSDAT
PubChem	113013

Resources

Reference

CAS NUMBER

63316-43-8

NORMAN SUSDAT

PubChem

113013

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

POTASSIUM 3-(PHENYLSULPHONYL)BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References