EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID00995700

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID00995700


InChI Key	YLVPBWWLXQQGJS-UHFFFAOYSA-N
Smiles	F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.S(C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C36H28S3.2F6P/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;21-7(2,3,4,5)6/h1-28H;;/q+2;2-1

InChI Key

YLVPBWWLXQQGJS-UHFFFAOYSA-N

Smiles

F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.S(C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C36H28S3.2F6P/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;2*1-7(2,3,4,5)6/h1-28H;;/q+2;2*-1

Property Name	Value
Molecular Formula	C36H28F12P2S3
Molecular Weight	846.06
AlogP	16.79
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C36H28F12P2S3

Molecular Weight

846.06

AlogP

16.79

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

8.0

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	74227-35-3
NORMAN SUSDAT
PubChem	498987

Resources

Reference

CAS NUMBER

74227-35-3

NORMAN SUSDAT

PubChem

498987

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

THIOBIS(4,1-PHENYL)-S,S,S',S'-TETRAPHENYLDISULFONIUM BISHEXAFLUOROPHOSPHATE

Structure

Physicochemical Descriptors

Cross References