EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60108096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60108096


InChI Key	BDINZLWTVNXLEF-UHFFFAOYSA-N
Smiles	CC(COCCOC(C)COCC(C)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C19H24F18N2O7S2/c1-9(38-47(40,41)18(34,35)14(24,25)12(20,21)16(28,29)30)6-44-4-5-46-11(3)8-45-7-10(2)39-48(42,43)19(36,37)15(26,27)13(22,23)17(31,32)33/h9-11,38-39H,4-8H2,1-3H3

InChI Key

BDINZLWTVNXLEF-UHFFFAOYSA-N

Smiles

CC(COCCOC(C)COCC(C)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C19H24F18N2O7S2/c1-9(38-47(40,41)18(34,35)14(24,25)12(20,21)16(28,29)30)6-44-4-5-46-11(3)8-45-7-10(2)39-48(42,43)19(36,37)15(26,27)13(22,23)17(31,32)33/h9-11,38-39H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C19H24F18N2O7S2
Molecular Weight	798.07
AlogP	4.89
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	120.03
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C19H24F18N2O7S2

Molecular Weight

798.07

AlogP

4.89

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

120.03

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	306974-45-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

306974-45-8

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

SULFONIC ACIDS, C6-8-ALKANE, PERFLUORO, COMPDS. WITH POLYETHYLENE-POLYPROPYLENE GLYCOL BIS(2-AMINOPROPYL) ETHER

Structure

Physicochemical Descriptors

Cross References