EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KX2KFZ7UDV
EPA CompTox	DTXSID10199934

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KX2KFZ7UDV

EPA CompTox

DTXSID10199934


InChI Key	JMUDXQVNBZCQRF-UHFFFAOYSA-N
Smiles	COc1c(Br)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3

InChI Key

JMUDXQVNBZCQRF-UHFFFAOYSA-N

Smiles

COc1c(Br)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H6Br1N1O3
Molecular Weight	230.95
AlogP	2.37
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	52.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6Br1N1O3

Molecular Weight

230.95

AlogP

2.37

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

52.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5197-28-4
NORMAN SUSDAT
FDA SRS	KX2KFZ7UDV
PubChem	78870
ChemSpider	71063.0

Resources

Reference

CAS NUMBER

5197-28-4

NORMAN SUSDAT

FDA SRS

KX2KFZ7UDV

PubChem

78870

ChemSpider

71063.0

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...

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

Last update: Monday, 3 November 2025

2-BROMO-4-NITROANISOLE

Structure

Physicochemical Descriptors

Cross References