EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	POZ2E56V0Y
EPA CompTox	DTXSID30205627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

POZ2E56V0Y

EPA CompTox

DTXSID30205627


InChI Key	LZJPDRANSVSGOR-UHFFFAOYSA-N
Smiles	BrCC(=O)c1ccc(cc1)N=[N+]=[N-]
InChI	InChI=1S/C8H6BrN3O/c9-5-8(13)6-1-3-7(4-2-6)11-12-10/h1-4H,5H2

InChI Key

LZJPDRANSVSGOR-UHFFFAOYSA-N

Smiles

BrCC(=O)c1ccc(cc1)N=[N+]=[N-]

InChI

InChI=1S/C8H6BrN3O/c9-5-8(13)6-1-3-7(4-2-6)11-12-10/h1-4H,5H2

Property Name	Value
Molecular Formula	C8H6Br1N3O1
Molecular Weight	238.97
AlogP	3.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	65.83
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6Br1N3O1

Molecular Weight

238.97

AlogP

3.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

65.83

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	57018-46-9
NORMAN SUSDAT
FDA SRS	POZ2E56V0Y
PubChem	92627
ChemSpider	83619.0

Resources

Reference

CAS NUMBER

57018-46-9

NORMAN SUSDAT

FDA SRS

POZ2E56V0Y

PubChem

92627

ChemSpider

83619.0

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-AZIDOPHENACYL BROMIDE

Structure

Physicochemical Descriptors

Cross References