EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GAK955D9Q5
EPA CompTox	DTXSID7060419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GAK955D9Q5

EPA CompTox

DTXSID7060419


InChI Key	WQDAVGDBWHWDSC-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=CC(=C1)C(F)(F)F)C=2C=CC=CC2O
InChI	InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-13(20)11-6-1-2-7-12(11)19/h1-8,19H,(H,18,20)

InChI Key

WQDAVGDBWHWDSC-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=CC(=C1)C(F)(F)F)C=2C=CC=CC2O

InChI

InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-13(20)11-6-1-2-7-12(11)19/h1-8,19H,(H,18,20)

Property Name	Value
Molecular Formula	C14H10F3NO2
Molecular Weight	281.07
AlogP	4.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H10F3NO2

Molecular Weight

281.07

AlogP

4.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	587-49-5
NORMAN SUSDAT
FDA SRS	GAK955D9Q5
PubChem	68519

Resources

Reference

CAS NUMBER

587-49-5

NORMAN SUSDAT

FDA SRS

GAK955D9Q5

PubChem

68519

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

SALFLUVERINE

Structure

Physicochemical Descriptors

Cross References