EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50461485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50461485


InChI Key	XCBJTYHAGWXMIM-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O
InChI	InChI=1S/C13H8F13NO2/c14-8(15,4-1-5-27-6(28)2-3-7(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H,1,4-5H2

InChI Key

XCBJTYHAGWXMIM-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O

InChI

InChI=1S/C13H8F13NO2/c14-8(15,4-1-5-27-6(28)2-3-7(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H,1,4-5H2

Property Name	Value
Molecular Formula	C13H8F13N1O2
Molecular Weight	457.03
AlogP	4.43
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	37.38
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C13H8F13N1O2

Molecular Weight

457.03

AlogP

4.43

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

37.38

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	852527-41-4
NORMAN SUSDAT
PubChem	11294045
ChemSpider	9469030.0

Resources

Reference

CAS NUMBER

852527-41-4

NORMAN SUSDAT

PubChem

11294045

ChemSpider

9469030.0

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-(4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORONONYL)-1H-PYRROLE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References