EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90460396

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90460396


InChI Key	PFSIGNUPTCQGSG-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)CCC(=O)ON1C(=O)CCC1=O
InChI	InChI=1S/C15H8F17NO4/c16-8(17,4-3-7(36)37-33-5(34)1-2-6(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H2

InChI Key

PFSIGNUPTCQGSG-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)CCC(=O)ON1C(=O)CCC1=O

InChI

InChI=1S/C15H8F17NO4/c16-8(17,4-3-7(36)37-33-5(34)1-2-6(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H2

Property Name	Value
Molecular Formula	C15H8F17N1O4
Molecular Weight	589.02
AlogP	5.38
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	63.68
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C15H8F17N1O4

Molecular Weight

589.02

AlogP

5.38

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

63.68

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	852527-45-8
NORMAN SUSDAT
PubChem	11261812
ChemSpider	9436836.0

Resources

Reference

CAS NUMBER

852527-45-8

NORMAN SUSDAT

PubChem

11261812

ChemSpider

9436836.0

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

1-((PERFLUOROOCTYL)PROPANOYLOXY)PYRROLIDINE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References