EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A9AP8NT7S5
EPA CompTox	DTXSID9067853

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A9AP8NT7S5

EPA CompTox

DTXSID9067853


InChI Key	JMHHECQPPFEVMU-UHFFFAOYSA-N
Smiles	CN(C)c1cccc2c(cccc12)S(=O)(=O)F
InChI	InChI=1S/C12H12FNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3

InChI Key

JMHHECQPPFEVMU-UHFFFAOYSA-N

Smiles

CN(C)c1cccc2c(cccc12)S(=O)(=O)F

InChI

InChI=1S/C12H12FNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C12H12F1N1O2S1
Molecular Weight	253.06
AlogP	2.56
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	37.38
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H12F1N1O2S1

Molecular Weight

253.06

AlogP

2.56

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

37.38

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	34523-28-9
NORMAN SUSDAT
FDA SRS	A9AP8NT7S5
PubChem	93175
ChemSpider	84119.0

Resources

Reference

CAS NUMBER

34523-28-9

NORMAN SUSDAT

FDA SRS

A9AP8NT7S5

PubChem

93175

ChemSpider

84119.0

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-NAPHTHALENESULFONYL FLUORIDE, 5-(DIMETHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References