EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20880225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20880225


InChI Key	KFXCWKVNSWWAAO-UHFFFAOYSA-N
Smiles	C(C(F)(F)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(COC(C=C)=O)O
InChI	InChI=1S/C19H9F27O3/c1-2-6(48)49-4-5(47)3-7(20,21)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)16(37,38)14(33,34)12(29,30)10(25,26)8(22,18(41,42)43)19(44,45)46/h2,5,47H,1,3-4H2

InChI Key

KFXCWKVNSWWAAO-UHFFFAOYSA-N

Smiles

C(C(F)(F)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(COC(C=C)=O)O

InChI

InChI=1S/C19H9F27O3/c1-2-6(48)49-4-5(47)3-7(20,21)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)16(37,38)14(33,34)12(29,30)10(25,26)8(22,18(41,42)43)19(44,45)46/h2,5,47H,1,3-4H2

Property Name	Value
Molecular Formula	C19H9F27O3
Molecular Weight	798.01
AlogP	8.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	46.53
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C19H9F27O3

Molecular Weight

798.01

AlogP

8.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

46.53

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	16083-87-7
NORMAN SUSDAT
PubChem	85957
ChemSpider	77538.0

Resources

Reference

CAS NUMBER

16083-87-7

NORMAN SUSDAT

PubChem

85957

ChemSpider

77538.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(PERFLUORO(11-METHYL)DODECYL)-2-HYDROXYPROPYL PROPENOATE

Structure

Physicochemical Descriptors

Cross References