EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70379391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70379391


InChI Key	BZMWJLRKOIRLSU-UHFFFAOYSA-N
Smiles	C1=C(C(=O)NC(=C1)C(F)(F)F)C(=O)N
InChI	InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)

InChI Key

BZMWJLRKOIRLSU-UHFFFAOYSA-N

Smiles

C1=C(C(=O)NC(=C1)C(F)(F)F)C(=O)N

InChI

InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)

Property Name	Value
Molecular Formula	C7H5F3N2O2
Molecular Weight	206.03
AlogP	0.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	76.21
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H5F3N2O2

Molecular Weight

206.03

AlogP

0.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

76.21

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	116548-03-9
NORMAN SUSDAT
PubChem	2775114
ChemSpider	276255.0

Resources

Reference

CAS NUMBER

116548-03-9

NORMAN SUSDAT

PubChem

2775114

ChemSpider

276255.0

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...

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Last update: Monday, 3 November 2025

2-HYDROXY-6-(TRIFLUOROMETHYL)NICOTINAMIDE

Structure

Physicochemical Descriptors

Cross References