EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40454503

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40454503


InChI Key	DLEHONFUGNNFOG-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(COC(=O)ON2C(=O)CCC2=O)C=C1
InChI	InChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-4H,5-9H2

InChI Key

DLEHONFUGNNFOG-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(COC(=O)ON2C(=O)CCC2=O)C=C1

InChI

InChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-4H,5-9H2

Property Name	Value
Molecular Formula	C22H14F17N1O5
Molecular Weight	695.06
AlogP	7.35
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	72.91
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C22H14F17N1O5

Molecular Weight

695.06

AlogP

7.35

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

72.91

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	556050-49-8
NORMAN SUSDAT
PubChem	11083007
ChemSpider	9258154.0

Resources

Reference

CAS NUMBER

556050-49-8

NORMAN SUSDAT

PubChem

11083007

ChemSpider

9258154.0

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-((PERFLUOROOCTYL)ETHYL)PHENYLMETHOXYCARBONYLOXY]PYRROLIDINE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References