EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I047971MRN
EPA CompTox	DTXSID50196523

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I047971MRN

EPA CompTox

DTXSID50196523


InChI Key	OQKHPZHGTCHGOQ-UHFFFAOYSA-N
Smiles	OCCn1c(cnc1c2ccc(F)cc2)[N+]([O-])=O
InChI	InChI=1S/C11H10FN3O3/c12-9-3-1-8(2-4-9)11-13-7-10(15(17)18)14(11)5-6-16/h1-4,7,16H,5-6H2

InChI Key

OQKHPZHGTCHGOQ-UHFFFAOYSA-N

Smiles

OCCn1c(cnc1c2ccc(F)cc2)[N+]([O-])=O

InChI

InChI=1S/C11H10FN3O3/c12-9-3-1-8(2-4-9)11-13-7-10(15(17)18)14(11)5-6-16/h1-4,7,16H,5-6H2

Property Name	Value
Molecular Formula	C11H10F1N3O3
Molecular Weight	251.07
AlogP	1.59
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	81.19
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H10F1N3O3

Molecular Weight

251.07

AlogP

1.59

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

81.19

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4548-15-6
NORMAN SUSDAT
FDA SRS	I047971MRN

Resources

Reference

CAS NUMBER

4548-15-6

NORMAN SUSDAT

FDA SRS

I047971MRN

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

FLUNIDAZOLE

Structure

Physicochemical Descriptors

Cross References