EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W2E7F48BSD
EPA CompTox	DTXSID70194400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W2E7F48BSD

EPA CompTox

DTXSID70194400


InChI Key	LYISZEZBKBGONS-UHFFFAOYSA-N
Smiles	ClCC(=O)Nc1c(cc(Br)cc1)C(=O)c1ncccc1
InChI	InChI=1S/C14H10BrClN2O2/c15-9-4-5-11(18-13(19)8-16)10(7-9)14(20)12-3-1-2-6-17-12/h1-7H,8H2,(H,18,19)

InChI Key

LYISZEZBKBGONS-UHFFFAOYSA-N

Smiles

ClCC(=O)Nc1c(cc(Br)cc1)C(=O)c1ncccc1

InChI

InChI=1S/C14H10BrClN2O2/c15-9-4-5-11(18-13(19)8-16)10(7-9)14(20)12-3-1-2-6-17-12/h1-7H,8H2,(H,18,19)

Property Name	Value
Molecular Formula	C14H10Br1Cl1N2O2
Molecular Weight	351.96
AlogP	3.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	62.55
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H10Br1Cl1N2O2

Molecular Weight

351.96

AlogP

3.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

62.55

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	41526-21-0
NORMAN SUSDAT
FDA SRS	W2E7F48BSD
PubChem	3016284
ChemSpider	2284252.0

Resources

Reference

CAS NUMBER

41526-21-0

NORMAN SUSDAT

FDA SRS

W2E7F48BSD

PubChem

3016284

ChemSpider

2284252.0

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

N-(4-BROMO-2-(2-PYRIDYLCARBONYL)PHENYL)-2-CHLOROACETAMIDE

Structure

Physicochemical Descriptors

Cross References