EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q4PUJ2QC88
EPA CompTox	DTXSID10226552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q4PUJ2QC88

EPA CompTox

DTXSID10226552


InChI Key	DOLREFXBQXCDOR-UHFFFAOYSA-N
Smiles	O=C(C=1C(F)=C(F)C(F)=C(F)C1F)N2C=NC=C2
InChI	InChI=1/C10H3F5N2O/c11-5-4(10(18)17-2-1-16-3-17)6(12)8(14)9(15)7(5)13/h1-3H

InChI Key

DOLREFXBQXCDOR-UHFFFAOYSA-N

Smiles

O=C(C=1C(F)=C(F)C(F)=C(F)C1F)N2C=NC=C2

InChI

InChI=1/C10H3F5N2O/c11-5-4(10(18)17-2-1-16-3-17)6(12)8(14)9(15)7(5)13/h1-3H

Property Name	Value
Molecular Formula	C10H3F5N2O
Molecular Weight	262.02
AlogP	2.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	34.89
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H3F5N2O

Molecular Weight

262.02

AlogP

2.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

34.89

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	75641-06-4
NORMAN SUSDAT
FDA SRS	Q4PUJ2QC88
PubChem	100829

Resources

Reference

CAS NUMBER

75641-06-4

NORMAN SUSDAT

FDA SRS

Q4PUJ2QC88

PubChem

100829

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

1-PENTAFLUOROBENZOYL-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References