EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C81K20PELV
EPA CompTox	DTXSID4032619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C81K20PELV

EPA CompTox

DTXSID4032619


InChI Key	CNKHSLKYRMDDNQ-UHFFFAOYSA-N
Smiles	CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
InChI	InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

InChI Key

CNKHSLKYRMDDNQ-UHFFFAOYSA-N

Smiles

CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1

InChI

InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

Property Name	Value
Molecular Formula	C18H19Cl1N2O2
Molecular Weight	330.11
AlogP	3.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.41
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H19Cl1N2O2

Molecular Weight

330.11

AlogP

3.93

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.41

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	112226-61-6
NORMAN SUSDAT
FDA SRS	C81K20PELV
PubChem	114994
ChemSpider	102925.0

Resources

Reference

CAS NUMBER

112226-61-6

NORMAN SUSDAT

FDA SRS

C81K20PELV

PubChem

114994

ChemSpider

102925.0

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

HALOFENOZIDE

Structure

Physicochemical Descriptors

Cross References