EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90200138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90200138


InChI Key	DGIHQJAKOHGCOQ-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NC(=O)CBr)[N+](=O)[O-]
InChI	InChI=1/C15H10BrFN2O4/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

DGIHQJAKOHGCOQ-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NC(=O)CBr)[N+](=O)[O-]

InChI

InChI=1/C15H10BrFN2O4/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	C15H11BrFN2O4
Molecular Weight	379.98
AlogP	3.95
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

C15H11BrFN2O4

Molecular Weight

379.98

AlogP

3.95

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	52130-86-6
NORMAN SUSDAT
PubChem	104088

Resources

Reference

CAS NUMBER

52130-86-6

NORMAN SUSDAT

PubChem

104088

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BROMO-N-[2-(2-FLUOROBENZOYL)-4-NITROPHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References