EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E96467495S
EPA CompTox	DTXSID90177275

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E96467495S

EPA CompTox

DTXSID90177275


InChI Key	JLBDOSAQLCZTSX-UHFFFAOYSA-N
Smiles	[Na+].[Na+].FC(F)[S](=O)(=O)[N-]c1cccc(c1)C(=O)c2ccccc2
InChI	InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H

InChI Key

JLBDOSAQLCZTSX-UHFFFAOYSA-N

Smiles

[Na+].[Na+].FC(F)[S](=O)(=O)[N-]c1cccc(c1)C(=O)c2ccccc2

InChI

InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H

Property Name	Value
Molecular Formula	C14H11F2N1O3S1
Molecular Weight	311.04
AlogP	2.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	63.24
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H11F2N1O3S1

Molecular Weight

311.04

AlogP

2.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

63.24

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	22736-85-2
NORMAN SUSDAT
FDA SRS	E96467495S

Resources

Reference

CAS NUMBER

22736-85-2

NORMAN SUSDAT

FDA SRS

E96467495S

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

DIFLUMIDONE

Structure

Physicochemical Descriptors

Cross References