EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80880463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80880463


InChI Key	FPGGDOYJDKTVNV-UHFFFAOYSA-N
Smiles	C(C1OC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F
InChI	InChI=1S/C18H5F31O/c19-4(20,1-3-2-50-3)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3H,1-2H2

InChI Key

FPGGDOYJDKTVNV-UHFFFAOYSA-N

Smiles

C(C1OC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F

InChI

InChI=1S/C18H5F31O/c19-4(20,1-3-2-50-3)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3H,1-2H2

Property Name	Value
Molecular Formula	C18H5F31O1
Molecular Weight	825.98
AlogP	10.23
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	12.53
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C18H5F31O1

Molecular Weight

825.98

AlogP

10.23

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

12.53

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	54009-77-7
NORMAN SUSDAT
PubChem	103864
ChemSpider	93773.0

Resources

Reference

CAS NUMBER

54009-77-7

NORMAN SUSDAT

PubChem

103864

ChemSpider

93773.0

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

(1H,1H-PERFLUORO-14-METHYLPENTADECYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References