EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50V0252S9A
EPA CompTox	DTXSID2022173

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50V0252S9A

EPA CompTox

DTXSID2022173


InChI Key	JCGGPCDDFXIVQB-UHFFFAOYSA-N
Smiles	Brc1nc(Br)c(Br)[nH]1
InChI	InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)

InChI Key

JCGGPCDDFXIVQB-UHFFFAOYSA-N

Smiles

Brc1nc(Br)c(Br)[nH]1

InChI

InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)

Property Name	Value
Molecular Formula	C3H1Br3N2
Molecular Weight	301.77
AlogP	2.7
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H1Br3N2

Molecular Weight

301.77

AlogP

2.7

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	2034-22-2
NORMAN SUSDAT
FDA SRS	50V0252S9A
PubChem	16253
ChemSpider	15422.0

Resources

Reference

CAS NUMBER

2034-22-2

NORMAN SUSDAT

FDA SRS

50V0252S9A

PubChem

16253

ChemSpider

15422.0

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

2,4,5-TRIBROMOIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References