EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10608258

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10608258


InChI Key	GGWYKYDTNLXUMF-UHFFFAOYSA-M
Smiles	[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]C1=CC=CC=C1
InChI	InChI=1S/C12H5F13I/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H/q+1

InChI Key

GGWYKYDTNLXUMF-UHFFFAOYSA-M

Smiles

[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]C1=CC=CC=C1

InChI

InChI=1S/C12H5F13I/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H/q+1

Property Name	Value
Molecular Formula	C12H5F13I1
Molecular Weight	522.92
AlogP	2.64
Number of Rotational Bond	6.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C12H5F13I1

Molecular Weight

522.92

AlogP

2.64

Number of Rotational Bond

6.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	77758-84-0
NORMAN SUSDAT
PubChem	20510796
ChemSpider	15114847.0

Resources

Reference

CAS NUMBER

77758-84-0

NORMAN SUSDAT

PubChem

20510796

ChemSpider

15114847.0

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

PHENYL(TRIDECAFLUOROHEXYL)IODANIUM TRIFLUOROMETHANESULFONATE

Structure

Physicochemical Descriptors

Cross References