EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30909315

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30909315


InChI Key	DREXYWKFHDOSNT-UHFFFAOYSA-B
Smiles	F[Sb-](F)(F)(F)(F)F.F[Sb-](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/C36H28S3.12FH.2Sb/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;;;;;;;;;;;;;;/h1-28H;121H;;/q+2;;;;;;;;;;;;;2+5/p-12

InChI Key

DREXYWKFHDOSNT-UHFFFAOYSA-B

Smiles

F[Sb-](F)(F)(F)(F)F.F[Sb-](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/C36H28S3.12FH.2Sb/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;;;;;;;;;;;;;;/h1-28H;12*1H;;/q+2;;;;;;;;;;;;;2*+5/p-12

Property Name	Value
Molecular Formula	C36H28F12S3Sb2
Molecular Weight	1025.92
AlogP	-26.69
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C36H28F12S3Sb2

Molecular Weight

1025.92

AlogP

-26.69

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

8.0

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	89452-37-9
NORMAN SUSDAT
PubChem	16701189

Resources

Reference

CAS NUMBER

89452-37-9

NORMAN SUSDAT

PubChem

16701189

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

THIOBIS(4,1-PHENYLENE)- S,S,S',S'-TETRAPHENYLDISULFONIUM BISHEXAFLUOROANTIMONATE

Structure

Physicochemical Descriptors

Cross References