EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31YX4A42L4
EPA CompTox	DTXSID10190986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31YX4A42L4

EPA CompTox

DTXSID10190986


InChI Key	OAIZNWQBWDHNIH-UHFFFAOYSA-N
Smiles	FC(F)(F)CN1C(=O)N=C(c2ccccc2)c3cc(Cl)ccc13
InChI	InChI=1S/C16H10ClF3N2O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)21-15(23)22(13)9-16(18,19)20/h1-8H,9H2

InChI Key

OAIZNWQBWDHNIH-UHFFFAOYSA-N

Smiles

FC(F)(F)CN1C(=O)N=C(c2ccccc2)c3cc(Cl)ccc13

InChI

InChI=1S/C16H10ClF3N2O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)21-15(23)22(13)9-16(18,19)20/h1-8H,9H2

Property Name	Value
Molecular Formula	C16H10Cl1F3N2O1
Molecular Weight	338.04
AlogP	4.28
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	34.89
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H10Cl1F3N2O1

Molecular Weight

338.04

AlogP

4.28

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

34.89

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	37554-40-8
NORMAN SUSDAT
FDA SRS	31YX4A42L4

Resources

Reference

CAS NUMBER

37554-40-8

NORMAN SUSDAT

FDA SRS

31YX4A42L4

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

FLUQUAZONE

Structure

Physicochemical Descriptors

Cross References