EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	UXY49LT8D1
EPA CompTox	DTXSID5069128

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

UXY49LT8D1

EPA CompTox

DTXSID5069128


InChI Key	JHDXAQHGAJXNBY-UHFFFAOYSA-M
Smiles	CC[N](CC)(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C8HF17O3S.C8H20N/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-5-9(6-2,7-3)8-4/h(H,26,27,28);5-8H2,1-4H3/q;+1/p-1

InChI Key

JHDXAQHGAJXNBY-UHFFFAOYSA-M

Smiles

CC[N](CC)(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C8HF17O3S.C8H20N/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-5-9(6-2,7-3)8-4/h(H,26,27,28);5-8H2,1-4H3/q;+1/p-1

Property Name	Value
Molecular Formula	C16H20F17N1O3S1
Molecular Weight	629.09
AlogP	6.38
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	57.2
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C16H20F17N1O3S1

Molecular Weight

629.09

AlogP

6.38

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

57.2

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	56773-42-3
NORMAN SUSDAT
FDA SRS	UXY49LT8D1
PubChem	92531
ChemSpider	83538.0

Resources

Reference

CAS NUMBER

56773-42-3

NORMAN SUSDAT

FDA SRS

UXY49LT8D1

PubChem

92531

ChemSpider

83538.0

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

TETRAETHYLAMMONIUM PERFLUOROOCTANESULFONATE

Structure

Physicochemical Descriptors

Cross References