EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AXB5X4WL49
EPA CompTox	DTXSID50200139

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AXB5X4WL49

EPA CompTox

DTXSID50200139


InChI Key	XSTMFEOLMKEEMU-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(NC(=O)CBr)c(c1)C(=O)c1c(Cl)cccc1
InChI	InChI=1S/C15H10BrClN2O4/c16-8-14(20)18-13-6-5-9(19(22)23)7-11(13)15(21)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,18,20)

InChI Key

XSTMFEOLMKEEMU-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(NC(=O)CBr)c(c1)C(=O)c1c(Cl)cccc1

InChI

InChI=1S/C15H10BrClN2O4/c16-8-14(20)18-13-6-5-9(19(22)23)7-11(13)15(21)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,18,20)

Property Name	Value
Molecular Formula	C15H10Br1Cl1N2O4
Molecular Weight	395.95
AlogP	4.46
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	92.8
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H10Br1Cl1N2O4

Molecular Weight

395.95

AlogP

4.46

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

92.8

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	52130-87-7
NORMAN SUSDAT
FDA SRS	AXB5X4WL49
PubChem	104089
ChemSpider	93975.0

Resources

Reference

CAS NUMBER

52130-87-7

NORMAN SUSDAT

FDA SRS

AXB5X4WL49

PubChem

104089

ChemSpider

93975.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-BROMO-N-(2-(2-CHLOROBENZOYL)-4-NITROPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References