EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8G6E848M0E
EPA CompTox	DTXSID3028009

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8G6E848M0E

EPA CompTox

DTXSID3028009


InChI Key	HMRWGKIZOBXNRB-UHFFFAOYSA-N
Smiles	CCCCCCCCS(=O)(=O)F
InChI	InChI=1S/C8H17FO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3

InChI Key

HMRWGKIZOBXNRB-UHFFFAOYSA-N

Smiles

CCCCCCCCS(=O)(=O)F

InChI

InChI=1S/C8H17FO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3

Property Name	Value
Molecular Formula	C8H17F1O2S1
Molecular Weight	196.09
AlogP	2.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	34.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H17F1O2S1

Molecular Weight

196.09

AlogP

2.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

34.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	40630-63-5
NORMAN SUSDAT
FDA SRS	8G6E848M0E
PubChem	162019
ChemSpider	142296.0

Resources

Reference

CAS NUMBER

40630-63-5

NORMAN SUSDAT

FDA SRS

8G6E848M0E

PubChem

162019

ChemSpider

142296.0

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

1-OCTANESULFONYL FLUORIDE

Structure

Physicochemical Descriptors

Cross References