EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HTE778448Q
EPA CompTox	DTXSID60219611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HTE778448Q

EPA CompTox

DTXSID60219611


InChI Key	QOOCOFOGYRQPPN-UHFFFAOYSA-N
Smiles	Nc1ncc(Br)cc1[N+](=O)[O-]
InChI	InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)

InChI Key

QOOCOFOGYRQPPN-UHFFFAOYSA-N

Smiles

Nc1ncc(Br)cc1[N+](=O)[O-]

InChI

InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)

Property Name	Value
Molecular Formula	C5H4Br1N3O2
Molecular Weight	216.95
AlogP	1.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	82.05
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H4Br1N3O2

Molecular Weight

216.95

AlogP

1.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

82.05

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	6945-68-2
NORMAN SUSDAT
FDA SRS	HTE778448Q
PubChem	138878
ChemSpider	67089.0

Resources

Reference

CAS NUMBER

6945-68-2

NORMAN SUSDAT

FDA SRS

HTE778448Q

PubChem

138878

ChemSpider

67089.0

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-AMINO-5-BROMO-3-NITROPYRIDINE

Structure

Physicochemical Descriptors

Cross References