EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K9D19L5WTV
EPA CompTox	DTXSID60190254

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K9D19L5WTV

EPA CompTox

DTXSID60190254


InChI Key	RGUIKQRAZCQMBM-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1Nc1ccnc2c(cccc12)C(F)(F)F
InChI	InChI=1S/C17H11F3N2O2/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24/h1-9H,(H,21,22)(H,23,24)

InChI Key

RGUIKQRAZCQMBM-UHFFFAOYSA-N

Smiles

OC(=O)c1ccccc1Nc1ccnc2c(cccc12)C(F)(F)F

InChI

InChI=1S/C17H11F3N2O2/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24/h1-9H,(H,21,22)(H,23,24)

Property Name	Value
Molecular Formula	C17H11F3N2O2
Molecular Weight	332.08
AlogP	4.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	62.22
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H11F3N2O2

Molecular Weight

332.08

AlogP

4.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

62.22

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	36783-34-3
NORMAN SUSDAT
FDA SRS	K9D19L5WTV
PubChem	37541
ChemSpider	34438.0

Resources

Reference

CAS NUMBER

36783-34-3

NORMAN SUSDAT

FDA SRS

K9D19L5WTV

PubChem

37541

ChemSpider

34438.0

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

FLOCTAFENIC ACID

Structure

Physicochemical Descriptors

Cross References