EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3070252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3070252


InChI Key	UNWCENHMZWUSOR-UHFFFAOYSA-N
Smiles	C(OC(C=C)=O)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	InChI=1S/C21H7F33O2/c1-2-5(55)56-4-3-6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)20(50,51)21(52,53)54/h2H,1,3-4H2

InChI Key

UNWCENHMZWUSOR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C21H7F33O2/c1-2-5(55)56-4-3-6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)20(50,51)21(52,53)54/h2H,1,3-4H2

Property Name	Value
Molecular Formula	C21H7F33O2
Molecular Weight	917.99
AlogP	11.2
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	26.3
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C21H7F33O2

Molecular Weight

917.99

AlogP

11.2

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	65150-93-8
NORMAN SUSDAT
PubChem	174086
ChemSpider	151892.0

Resources

Reference

CAS NUMBER

65150-93-8

NORMAN SUSDAT

PubChem

174086

ChemSpider

151892.0

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

1,1,2,2-TETRAHYDROPERFLUOROOCTADECYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References