EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I5ZZY3DC5G
EPA CompTox	DTXSID0048684

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I5ZZY3DC5G

EPA CompTox

DTXSID0048684


InChI Key	ZFSXZJXLKAJIGS-UHFFFAOYSA-N
Smiles	FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChI	InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)

InChI Key

ZFSXZJXLKAJIGS-UHFFFAOYSA-N

Smiles

FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1Cl

InChI

InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)

Property Name	Value
Molecular Formula	C14H9Cl2F3N2O1
Molecular Weight	348.0
AlogP	5.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.62
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H9Cl2F3N2O1

Molecular Weight

348.0

AlogP

5.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.62

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	369-77-7
NORMAN SUSDAT
FDA SRS	I5ZZY3DC5G
PubChem	9719
ChemSpider	9337.0

Resources

Reference

CAS NUMBER

369-77-7

NORMAN SUSDAT

FDA SRS

I5ZZY3DC5G

PubChem

9719

ChemSpider

9337.0

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

CLOFLUCARBAN

Structure

Physicochemical Descriptors

Cross References