EcoDrugPlus


Synonyms	Trifluralin Trifuraline
Molecule Category	Free-form
UNII	C8BX46QL7K
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 ...

Synonyms

Trifluralin

Trifuraline

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	ZSDSQXJSNMTJDA-UHFFFAOYSA-N
Smiles	CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI	InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

InChI Key

ZSDSQXJSNMTJDA-UHFFFAOYSA-N

Smiles

CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C13H16F3N3O4
Molecular Weight	335.28
AlogP	4.47
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	94.88
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H16F3N3O4

Molecular Weight

335.28

AlogP

4.47

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

94.88

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

23.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bionectria ochroleuca	-	-	-	-	2.2
Spinacia oleracea	-	10000-90000	-	-	4-28

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bionectria ochroleuca

2.2

Spinacia oleracea

10000-90000

4-28

Resources	Reference
ChEMBL	CHEMBL31970
FDA SRS	C8BX46QL7K
PubChem	5569
SureChEMBL	SCHEMBL21994
ZINC	ZINC03873953

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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...

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Last update: Monday, 3 November 2025

TRIFLURALIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References