EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0AE2N0JNI1
EPA CompTox	DTXSID5057965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0AE2N0JNI1

EPA CompTox

DTXSID5057965


InChI Key	IJJVMEJXYNJXOJ-UHFFFAOYSA-N
Smiles	Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1
InChI	InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H

InChI Key

IJJVMEJXYNJXOJ-UHFFFAOYSA-N

Smiles

Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1

InChI

InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H

Property Name	Value
Molecular Formula	C16H8Cl2F1N5O1
Molecular Weight	375.01
AlogP	3.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	65.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H8Cl2F1N5O1

Molecular Weight

375.01

AlogP

3.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

65.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	136426-54-5
NORMAN SUSDAT
FDA SRS	0AE2N0JNI1
PubChem	86417
ChemSpider	77933.0

Resources

Reference

CAS NUMBER

136426-54-5

NORMAN SUSDAT

FDA SRS

0AE2N0JNI1

PubChem

86417

ChemSpider

77933.0

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

FLUQUINCONAZOLE

Structure

Physicochemical Descriptors

Cross References