EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2069361

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2069361


InChI Key	XLGBPNZHUPJRPB-UHFFFAOYSA-N
Smiles	C(OC(C(=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/C22H9F33O2/c1-5(2)6(56)57-4-3-7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)21(51,52)22(53,54)55/h1,3-4H2,2H3

InChI Key

XLGBPNZHUPJRPB-UHFFFAOYSA-N

Smiles

C(OC(C(=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/C22H9F33O2/c1-5(2)6(56)57-4-3-7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)21(51,52)22(53,54)55/h1,3-4H2,2H3

Property Name	Value
Molecular Formula	C22H9F33O2
Molecular Weight	932.01
AlogP	11.59
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	26.3
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C22H9F33O2

Molecular Weight

932.01

AlogP

11.59

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	59778-97-1
NORMAN SUSDAT
PubChem	162890
ChemSpider	143000.0

Resources

Reference

CAS NUMBER

59778-97-1

NORMAN SUSDAT

PubChem

162890

ChemSpider

143000.0

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

(PERFLUOROHEXADECYL)ETHYL 2-METHYL-2-PROPENOATE

Structure

Physicochemical Descriptors

Cross References