EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70179772

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70179772


InChI Key	LFJNSTDXWXWXRL-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)C(F)(F)F
InChI	InChI=1S/C9F19IO/c10-1(11,3(14,15)8(25,26)29)2(12,13)4(16,17)9(27,28)30-5(18,6(19,20)21)7(22,23)24

InChI Key

LFJNSTDXWXWXRL-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)C(F)(F)F

InChI

InChI=1S/C9F19IO/c10-1(11,3(14,15)8(25,26)29)2(12,13)4(16,17)9(27,28)30-5(18,6(19,20)21)7(22,23)24

Property Name	Value
Molecular Formula	C9F19I1O1
Molecular Weight	611.87
AlogP	6.96
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	9.23
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C9F19I1O1

Molecular Weight

611.87

AlogP

6.96

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

9.23

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	25080-18-6
NORMAN SUSDAT
PubChem	32783
ChemSpider	30385.0

Resources

Reference

CAS NUMBER

25080-18-6

NORMAN SUSDAT

PubChem

32783

ChemSpider

30385.0

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-IODO-6-(HEPTAFLUOROISOPROPOXY)PERFLUOROHEXANE

Structure

Physicochemical Descriptors

Cross References