EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E8JMM9A3XW
EPA CompTox	DTXSID80173928

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E8JMM9A3XW

EPA CompTox

DTXSID80173928


InChI Key	USZJZGVAIGKLRF-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(NC(=O)CBr)c(c1)C(=O)c1ccccc1
InChI	InChI=1S/C15H11BrN2O4/c16-9-14(19)17-13-7-6-11(18(21)22)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)

InChI Key

USZJZGVAIGKLRF-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(NC(=O)CBr)c(c1)C(=O)c1ccccc1

InChI

InChI=1S/C15H11BrN2O4/c16-9-14(19)17-13-7-6-11(18(21)22)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)

Property Name	Value
Molecular Formula	C15H11Br1N2O4
Molecular Weight	361.99
AlogP	3.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	92.8
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H11Br1N2O4

Molecular Weight

361.99

AlogP

3.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

92.8

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2011-70-3
NORMAN SUSDAT
FDA SRS	E8JMM9A3XW
PubChem	3034124
ChemSpider	2298635.0

Resources

Reference

CAS NUMBER

2011-70-3

NORMAN SUSDAT

FDA SRS

E8JMM9A3XW

PubChem

3034124

ChemSpider

2298635.0

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-NITROPHENYL)-2-BROMOACETAMIDE

Structure

Physicochemical Descriptors

Cross References