EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00881134

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00881134


InChI Key	GESMFLWHJHJCRF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(C(O)=O)[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CCCCCCCCCCCC)C(O)=O
InChI	InChI=1/C35H61F9O4Si/c1-4-6-8-10-12-14-16-18-20-22-24-28(30(45)46)49(3,27-26-32(36,37)33(38,39)34(40,41)35(42,43)44)29(31(47)48)25-23-21-19-17-15-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3,(H,45,46)(H,47,48)

InChI Key

GESMFLWHJHJCRF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC(C(O)=O)[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CCCCCCCCCCCC)C(O)=O

InChI

InChI=1/C35H61F9O4Si/c1-4-6-8-10-12-14-16-18-20-22-24-28(30(45)46)49(3,27-26-32(36,37)33(38,39)34(40,41)35(42,43)44)29(31(47)48)25-23-21-19-17-15-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3,(H,45,46)(H,47,48)

Property Name	Value
Molecular Formula	C35H61F9O4Si
Molecular Weight	744.42
AlogP	13.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	31.0
Polar Surface Area	74.6
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C35H61F9O4Si

Molecular Weight

744.42

AlogP

13.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

31.0

Polar Surface Area

74.6

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	94094-26-5
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

94094-26-5

NORMAN SUSDAT

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

TETRADECANOIC ACID, 1,1'-(METHYL(3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL)SILYLENE) ESTER

Structure

Physicochemical Descriptors

Cross References