EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M9940344YH
EPA CompTox	DTXSID8042262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M9940344YH

EPA CompTox

DTXSID8042262


InChI Key	JTHMHWAHAKLCKT-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)C(F)(F)F)F
InChI	InChI=1S/C15H9F5N2O2/c16-10-2-1-3-11(17)12(10)13(23)22-14(24)21-9-6-4-8(5-7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)

InChI Key

JTHMHWAHAKLCKT-UHFFFAOYSA-N

Smiles

C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)C(F)(F)F)F

InChI

InChI=1S/C15H9F5N2O2/c16-10-2-1-3-11(17)12(10)13(23)22-14(24)21-9-6-4-8(5-7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)

Property Name	Value
Molecular Formula	C15H9F5N2O2
Molecular Weight	344.06
AlogP	4.52
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	61.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H9F5N2O2

Molecular Weight

344.06

AlogP

4.52

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

61.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	35367-31-8
NORMAN SUSDAT
FDA SRS	M9940344YH
PubChem	107651
ChemSpider	96832.0

Resources

Reference

CAS NUMBER

35367-31-8

NORMAN SUSDAT

FDA SRS

M9940344YH

PubChem

107651

ChemSpider

96832.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

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