EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070218


InChI Key	FXIGCVJVDAFVIC-UHFFFAOYSA-N
Smiles	C(OC(C=C)=O)CC(C(C(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)(F)F)(F)F
InChI	InChI=1S/C23H7F37O2/c1-2-5(61)62-4-3-6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)20(52,53)21(54,55)22(56,57)23(58,59)60/h2H,1,3-4H2

InChI Key

FXIGCVJVDAFVIC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C23H7F37O2/c1-2-5(61)62-4-3-6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)20(52,53)21(54,55)22(56,57)23(58,59)60/h2H,1,3-4H2

Property Name	Value
Molecular Formula	C23H7F37O2
Molecular Weight	1017.99
AlogP	12.47
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	26.3
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C23H7F37O2

Molecular Weight

1017.99

AlogP

12.47

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

26.3

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	65104-64-5
NORMAN SUSDAT
PubChem	174079
ChemSpider	151886.0

Resources

Reference

CAS NUMBER

65104-64-5

NORMAN SUSDAT

PubChem

174079

ChemSpider

151886.0

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

(PERFLUOROOCTADECYL)ETHYL 2-PROPENOATE

Structure

Physicochemical Descriptors

Cross References