EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30881122

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30881122


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

InChI Key

NIKYAXWJPSOKTP-UHFFFAOYSA-N

Smiles

[Li+].[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI

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

Property Name	Value
Molecular Formula	C8H1F17O3S1
Molecular Weight	505.95
AlogP	1.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	57.2
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C8H1F17O3S1

Molecular Weight

505.95

AlogP

1.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

57.2

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	93894-67-8
NORMAN SUSDAT
PubChem	44147115
ChemSpider	57495155.0

Resources

Reference

CAS NUMBER

93894-67-8

NORMAN SUSDAT

PubChem

44147115

ChemSpider

57495155.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOOCTANESULFONIC ACID, HEPTADECAFLUORO-, LITHIUM SALT

Structure

Physicochemical Descriptors

Cross References