EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D76ZX3CD3H
EPA CompTox	DTXSID60182710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D76ZX3CD3H

EPA CompTox

DTXSID60182710


InChI Key	ATRGENZZRLPDFV-UHFFFAOYSA-N
Smiles	CN(C(=O)CBr)c1c(cc(Cl)cc1)C(=O)c1ccccc1
InChI	InChI=1S/C16H13BrClNO2/c1-19(15(20)10-17)14-8-7-12(18)9-13(14)16(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChI Key

ATRGENZZRLPDFV-UHFFFAOYSA-N

Smiles

CN(C(=O)CBr)c1c(cc(Cl)cc1)C(=O)c1ccccc1

InChI

InChI=1S/C16H13BrClNO2/c1-19(15(20)10-17)14-8-7-12(18)9-13(14)16(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C16H13Br1Cl1N1O2
Molecular Weight	364.98
AlogP	3.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	37.38
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H13Br1Cl1N1O2

Molecular Weight

364.98

AlogP

3.93

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

37.38

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2848-94-4
NORMAN SUSDAT
FDA SRS	D76ZX3CD3H
PubChem	76099
ChemSpider	68585.0

Resources

Reference

CAS NUMBER

2848-94-4

NORMAN SUSDAT

FDA SRS

D76ZX3CD3H

PubChem

76099

ChemSpider

68585.0

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-(2-BENZOYL-4-CHLOROPHENYL)-2-BROMO-N-METHYLACETAMIDE

Structure

Physicochemical Descriptors

Cross References