EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80546557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80546557


InChI Key	GVWXUPPPAHSALU-UHFFFAOYSA-N
Smiles	CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3

InChI Key

GVWXUPPPAHSALU-UHFFFAOYSA-N

Smiles

CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3

Property Name	Value
Molecular Formula	C14H16F13I1
Molecular Weight	558.01
AlogP	7.89
Number of Rotational Bond	11.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C14H16F13I1

Molecular Weight

558.01

AlogP

7.89

Number of Rotational Bond

11.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	109574-84-7
NORMAN SUSDAT
PubChem	13680172
ChemSpider	14680278.0

Resources

Reference

CAS NUMBER

109574-84-7

NORMAN SUSDAT

PubChem

13680172

ChemSpider

14680278.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1,1,2,2,3,3,4,4,5,5,6,6-TRIDECAFLUORO-8-IODOTETRADECANE

Structure

Physicochemical Descriptors

Cross References