EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5072773

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5072773


InChI Key	MYUNUXCBXAGDOB-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOCCOCCO)CCN(C)C
InChI	InChI=1S/C17H25F13N2O5S/c1-31(2)4-3-5-32(6-8-36-10-11-37-9-7-33)38(34,35)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h33H,3-11H2,1-2H3

InChI Key

MYUNUXCBXAGDOB-UHFFFAOYSA-N

Smiles

C(N([S](=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOCCOCCO)CCN(C)C

InChI

InChI=1S/C17H25F13N2O5S/c1-31(2)4-3-5-32(6-8-36-10-11-37-9-7-33)38(34,35)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h33H,3-11H2,1-2H3

Property Name	Value
Molecular Formula	C17H25F13N2O5S1
Molecular Weight	616.13
AlogP	3.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	79.31
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C17H25F13N2O5S1

Molecular Weight

616.13

AlogP

3.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

79.31

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	73772-34-6
NORMAN SUSDAT
PubChem	3085972
ChemSpider	2342704.0

Resources

Reference

CAS NUMBER

73772-34-6

NORMAN SUSDAT

PubChem

3085972

ChemSpider

2342704.0

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

N-[3-DIMETHYLAMINOPROPYL]-N-2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYLPERFLUOROHEXANESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References