EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80889133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80889133


InChI Key	LVYNMXGZSWLMOD-UHFFFAOYSA-N
Smiles	C(CC(C(=O)OC)C(=O)OC)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	InChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3

InChI Key

LVYNMXGZSWLMOD-UHFFFAOYSA-N

Smiles

C(CC(C(=O)OC)C(=O)OC)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C13H11F13O4
Molecular Weight	478.04
AlogP	4.47
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	52.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C13H11F13O4

Molecular Weight

478.04

AlogP

4.47

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

52.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	220075-01-4
NORMAN SUSDAT
PubChem	15533907
ChemSpider	23350360.0

Resources

Reference

CAS NUMBER

220075-01-4

NORMAN SUSDAT

PubChem

15533907

ChemSpider

23350360.0

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

PROPANEDIOIC ACID, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)-, 1,3-DIMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References