EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LKO7028G4U
EPA CompTox	DTXSID9057929

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LKO7028G4U

EPA CompTox

DTXSID9057929


InChI Key	GNVDAZSPJWCIQZ-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
InChI	InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H

InChI Key

GNVDAZSPJWCIQZ-UHFFFAOYSA-N

Smiles

C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F

InChI

InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H

Property Name	Value
Molecular Formula	C13H7Cl2F3N2O4S1
Molecular Weight	413.95
AlogP	4.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.31
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H7Cl2F3N2O4S1

Molecular Weight

413.95

AlogP

4.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.31

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	106917-52-6
NORMAN SUSDAT
FDA SRS	LKO7028G4U
PubChem	86268
ChemSpider	77811.0

Resources

Reference

CAS NUMBER

106917-52-6

NORMAN SUSDAT

FDA SRS

LKO7028G4U

PubChem

86268

ChemSpider

77811.0

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

FLUSULFAMIDE

Structure

Physicochemical Descriptors

Cross References