EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QBVWYKMPGYDYCB-UHFFFAOYSA-N
Smiles	[Na+].[O-]S(=O)(=O)C1=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CC=C1
InChI	InChI=1S/C14H5F17O4S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35-5-3-1-2-4-6(5)36(32,33)34/h1-4H,(H,32,33,34)

InChI Key

QBVWYKMPGYDYCB-UHFFFAOYSA-N

Smiles

[Na+].[O-]S(=O)(=O)C1=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CC=C1

InChI

InChI=1S/C14H5F17O4S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35-5-3-1-2-4-6(5)36(32,33)34/h1-4H,(H,32,33,34)

Property Name	Value
Molecular Formula	C14H5F17O4S1
Molecular Weight	591.96
AlogP	6.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	63.6
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C14H5F17O4S1

Molecular Weight

591.96

AlogP

6.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

63.6

Heavy Atoms

36.0

Resources	Reference
NORMAN SUSDAT
PubChem	101317563
ChemSpider	95744774.0

Resources

Reference

NORMAN SUSDAT

PubChem

101317563

ChemSpider

95744774.0

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

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUOROOCTOXY)BENZENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References