EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W94ZXY7LD8
EPA CompTox	DTXSID3071359

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W94ZXY7LD8

EPA CompTox

DTXSID3071359


InChI Key	HPPDPHZGXWMRHN-UHFFFAOYSA-N
Smiles	CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C7H4F13NO2S/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18/h21H,1H3

InChI Key

HPPDPHZGXWMRHN-UHFFFAOYSA-N

Smiles

CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C7H4F13NO2S/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18/h21H,1H3

Property Name	Value
Molecular Formula	C7H4F13N1O2S1
Molecular Weight	412.98
AlogP	3.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	46.17
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C7H4F13N1O2S1

Molecular Weight

412.98

AlogP

3.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

46.17

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68259-15-4
NORMAN SUSDAT
FDA SRS	W94ZXY7LD8
PubChem	109952
ChemSpider	98762.0

Resources

Reference

CAS NUMBER

68259-15-4

NORMAN SUSDAT

FDA SRS

W94ZXY7LD8

PubChem

109952

ChemSpider

98762.0

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-HEXANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-METHYL-

Structure

Physicochemical Descriptors

Cross References