EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10881140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10881140


InChI Key	RKMNPJDKZVNTFV-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChI	InChI=1S/C19H5F33O/c20-4(21,1-3-2-53-3)5(22,23)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)52/h3H,1-2H2

InChI Key

RKMNPJDKZVNTFV-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1

InChI

InChI=1S/C19H5F33O/c20-4(21,1-3-2-53-3)5(22,23)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)52/h3H,1-2H2

Property Name	Value
Molecular Formula	C19H5F33O1
Molecular Weight	875.98
AlogP	10.87
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	12.53
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C19H5F33O1

Molecular Weight

875.98

AlogP

10.87

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

12.53

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	94158-68-6
NORMAN SUSDAT
PubChem	5744282
ChemSpider	4675730.0

Resources

Reference

CAS NUMBER

94158-68-6

NORMAN SUSDAT

PubChem

5744282

ChemSpider

4675730.0

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...

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

Last update: Monday, 3 November 2025

((PERFLUOROHEXADECYL)METHYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References