EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KE7T0T1PQ7
EPA CompTox	DTXSID6074750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KE7T0T1PQ7

EPA CompTox

DTXSID6074750


InChI Key	LGHZJDKSVUTELU-UHFFFAOYSA-N
Smiles	NC1=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F
InChI	InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2

InChI Key

LGHZJDKSVUTELU-UHFFFAOYSA-N

Smiles

NC1=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2

Property Name	Value
Molecular Formula	C12H4Cl2F6N4O2S1
Molecular Weight	451.93
AlogP	3.95
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	101.77
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C12H4Cl2F6N4O2S1

Molecular Weight

451.93

AlogP

3.95

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

101.77

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	120068-36-2
NORMAN SUSDAT
FDA SRS	KE7T0T1PQ7
PubChem	3078139
ChemSpider	2336427.0

Resources

Reference

CAS NUMBER

120068-36-2

NORMAN SUSDAT

FDA SRS

KE7T0T1PQ7

PubChem

3078139

ChemSpider

2336427.0

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

FIPRONIL SULFONE

Structure

Physicochemical Descriptors

Cross References