EcoDrugPlus


Synonyms	Difenoconazol Difenoconazole
Molecule Category	Free-form
UNII	D9612XCH4P
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

Difenoconazol

Difenoconazole

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	BQYJATMQXGBDHF-UHFFFAOYSA-N
Smiles	CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
InChI	InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

InChI Key

BQYJATMQXGBDHF-UHFFFAOYSA-N

Smiles

CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl

InChI

InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

Property Name	Value
Molecular Formula	C19H17Cl2N3O3
Molecular Weight	406.26
AlogP	4.38
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	58.4
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H17Cl2N3O3

Molecular Weight

406.26

AlogP

4.38

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

58.4

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Colletotrichum capsici	-	-	-	-	40

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Colletotrichum capsici

Resources	Reference
ChEMBL	CHEMBL466426
FDA SRS	D9612XCH4P
PubChem	86173
SureChEMBL	SCHEMBL22125

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...

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Last update: Monday, 3 November 2025

DIFENOCONAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References