EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70991214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70991214


InChI Key	XVSYYXIAMSDAFJ-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1F)C2=CC(=CC=C2N(C(=O)CBr)C)[N+](=O)[O-]
InChI	InChI=1/C16H12BrFN2O4/c1-19(15(21)9-17)14-7-6-10(20(23)24)8-12(14)16(22)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

InChI Key

XVSYYXIAMSDAFJ-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1F)C2=CC(=CC=C2N(C(=O)CBr)C)[N+](=O)[O-]

InChI

InChI=1/C16H12BrFN2O4/c1-19(15(21)9-17)14-7-6-10(20(23)24)8-12(14)16(22)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

Property Name	Value
Molecular Formula	C16H13BrFN2O4
Molecular Weight	394.0
AlogP	3.32
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	80.52
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H13BrFN2O4

Molecular Weight

394.0

AlogP

3.32

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

80.52

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	70931-08-7
NORMAN SUSDAT
PubChem	3018052

Resources

Reference

CAS NUMBER

70931-08-7

NORMAN SUSDAT

PubChem

3018052

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-FLUOROBENZOYL)-4-NITROPHENYL]-N-METHYLACETAMIDE

Structure

Physicochemical Descriptors

Cross References