EcoDrugPlus


Molecule Category	Free-form
UNII	189U20M808
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	GNHDVXLWBQYPJE-UHFFFAOYSA-N
Smiles	CC(C)N(C)S(=O)(=O)NC(=O)c1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl
InChI	InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)

InChI Key

GNHDVXLWBQYPJE-UHFFFAOYSA-N

Smiles

CC(C)N(C)S(=O)(=O)NC(=O)c1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl

InChI

InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)

Property Name	Value
Molecular Formula	C17H17ClF4N4O5S
Molecular Weight	500.85
AlogP	2.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	115.47
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C17H17ClF4N4O5S

Molecular Weight

500.85

AlogP

2.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

115.47

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL2251845
FDA SRS	189U20M808
PubChem	11571392
SureChEMBL	SCHEMBL712168

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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