EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00889195

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00889195


InChI Key	UHKYZKDZFIFLBK-UHFFFAOYSA-N
Smiles	F[P-](F)(F)(F)(F)F.CC(C)C1=CC2=C(C=C1)[S+](C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C2=O
InChI	InChI=1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1

InChI Key

UHKYZKDZFIFLBK-UHFFFAOYSA-N

Smiles

F[P-](F)(F)(F)(F)F.CC(C)C1=CC2=C(C=C1)[S+](C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C2=O

InChI

InChI=1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1

Property Name	Value
Molecular Formula	C28H23F6OPS
Molecular Weight	552.11
AlogP	11.26
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C28H23F6OPS

Molecular Weight

552.11

AlogP

11.26

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	591773-92-1
NORMAN SUSDAT
PubChem	11857386

Resources

Reference

CAS NUMBER

591773-92-1

NORMAN SUSDAT

PubChem

11857386

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

10-BIPHENYL-4-YL-2-ISOPROPYL-9-OXO-9 H - THIOXANTHENE-10-IUM HEXAFLUOROPHOSPHAT

Structure

Physicochemical Descriptors

Cross References