EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LTL7HWS73L
EPA CompTox	DTXSID70241125

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LTL7HWS73L

EPA CompTox

DTXSID70241125


InChI Key	UBJGZTCVIFHNPM-UHFFFAOYSA-N
Smiles	C(OC=C)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
InChI	InChI=1S/C13H6F20O/c1-2-34-3-5(16,17)7(20,21)9(24,25)11(28,29)13(32,33)12(30,31)10(26,27)8(22,23)6(18,19)4(14)15/h2,4H,1,3H2

InChI Key

UBJGZTCVIFHNPM-UHFFFAOYSA-N

Smiles

C(OC=C)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

InChI

InChI=1S/C13H6F20O/c1-2-34-3-5(16,17)7(20,21)9(24,25)11(28,29)13(32,33)12(30,31)10(26,27)8(22,23)6(18,19)4(14)15/h2,4H,1,3H2

Property Name	Value
Molecular Formula	C13H6F20O1
Molecular Weight	558.01
AlogP	7.13
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	9.23
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C13H6F20O1

Molecular Weight

558.01

AlogP

7.13

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

9.23

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	94231-58-0
NORMAN SUSDAT
FDA SRS	LTL7HWS73L
PubChem	3024059
ChemSpider	2290075.0

Resources

Reference

CAS NUMBER

94231-58-0

NORMAN SUSDAT

FDA SRS

LTL7HWS73L

PubChem

3024059

ChemSpider

2290075.0

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-ICOSAFLUORO-11-(VINYLOXY)UNDECANE

Structure

Physicochemical Descriptors

Cross References