EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7X0F4LZ22B
EPA CompTox	DTXSID3042267

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7X0F4LZ22B

EPA CompTox

DTXSID3042267


InChI Key	WHTBVLXUSXVMEV-UHFFFAOYSA-N
Smiles	Cc1c(NS(=O)(=O)C(F)(F)F)ccc(c1)S(=O)(=O)c1ccccc1
InChI	InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3

InChI Key

WHTBVLXUSXVMEV-UHFFFAOYSA-N

Smiles

Cc1c(NS(=O)(=O)C(F)(F)F)ccc(c1)S(=O)(=O)c1ccccc1

InChI

InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3

Property Name	Value
Molecular Formula	C14H12F3N1O4S2
Molecular Weight	379.02
AlogP	3.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.31
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H12F3N1O4S2

Molecular Weight

379.02

AlogP

3.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.31

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	37924-13-3
NORMAN SUSDAT
FDA SRS	7X0F4LZ22B
PubChem	37869
ChemSpider	34724.0

Resources

Reference

CAS NUMBER

37924-13-3

NORMAN SUSDAT

FDA SRS

7X0F4LZ22B

PubChem

37869

ChemSpider

34724.0

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

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Structure

Physicochemical Descriptors

Cross References