EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20451116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20451116


InChI Key	XLFQCGUSTBBBAK-UHFFFAOYSA-N
Smiles	FC(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/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2

InChI Key

XLFQCGUSTBBBAK-UHFFFAOYSA-N

Smiles

FC(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/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2

Property Name	Value
Molecular Formula	C20H14F13N1O5
Molecular Weight	595.07
AlogP	6.08
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	72.91
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C20H14F13N1O5

Molecular Weight

595.07

AlogP

6.08

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

72.91

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	556050-48-7
NORMAN SUSDAT
PubChem	10995553
ChemSpider	9170748.0

Resources

Reference

CAS NUMBER

556050-48-7

NORMAN SUSDAT

PubChem

10995553

ChemSpider

9170748.0

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

N-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)BENZYLOXYCARBONYLOXY] SUCCINIMIDE

Structure

Physicochemical Descriptors

Cross References