EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NWI20P05EB
EPA CompTox	DTXSID9032533

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NWI20P05EB

EPA CompTox

DTXSID9032533


InChI Key	CWFOCCVIPCEQCK-UHFFFAOYSA-N
Smiles	CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1
InChI	InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

InChI Key

CWFOCCVIPCEQCK-UHFFFAOYSA-N

Smiles

CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1

InChI

InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

Property Name	Value
Molecular Formula	C15H11Br1Cl1F3N2O1
Molecular Weight	405.97
AlogP	5.46
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	37.95
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H11Br1Cl1F3N2O1

Molecular Weight

405.97

AlogP

5.46

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

37.95

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	122453-73-0
NORMAN SUSDAT
FDA SRS	NWI20P05EB
PubChem	91778
ChemSpider	82875.0

Resources

Reference

CAS NUMBER

122453-73-0

NORMAN SUSDAT

FDA SRS

NWI20P05EB

PubChem

91778

ChemSpider

82875.0

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

CHLORFENAPYR

Structure

Physicochemical Descriptors

Cross References