EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C599EJ739F
EPA CompTox	DTXSID90204873

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C599EJ739F

EPA CompTox

DTXSID90204873


InChI Key	VOBXKUYQZPXWPJ-UHFFFAOYSA-N
Smiles	Brc1c(Br)nc([nH]1)c1ccccc1
InChI	InChI=1S/C9H6Br2N2/c10-7-8(11)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)

InChI Key

VOBXKUYQZPXWPJ-UHFFFAOYSA-N

Smiles

Brc1c(Br)nc([nH]1)c1ccccc1

InChI

InChI=1S/C9H6Br2N2/c10-7-8(11)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)

Property Name	Value
Molecular Formula	C9H6Br2N2
Molecular Weight	299.89
AlogP	3.6
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	28.68
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H6Br2N2

Molecular Weight

299.89

AlogP

3.6

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

28.68

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	56338-00-2
NORMAN SUSDAT
FDA SRS	C599EJ739F
PubChem	91810
ChemSpider	82906.0

Resources

Reference

CAS NUMBER

56338-00-2

NORMAN SUSDAT

FDA SRS

C599EJ739F

PubChem

91810

ChemSpider

82906.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4,5-DIBROMO-2-PHENYL-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References