EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4UW6VH27M7
EPA CompTox	DTXSID90192367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4UW6VH27M7

EPA CompTox

DTXSID90192367


InChI Key	BNAQRAZIPAHWAR-UHFFFAOYSA-N
Smiles	NNC(=O)c1cc(Br)ccc1
InChI	InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)

InChI Key

BNAQRAZIPAHWAR-UHFFFAOYSA-N

Smiles

NNC(=O)c1cc(Br)ccc1

InChI

InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)

Property Name	Value
Molecular Formula	C7H7Br1N2O1
Molecular Weight	213.97
AlogP	1.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	58.61
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7Br1N2O1

Molecular Weight

213.97

AlogP

1.63

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

58.61

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	39115-96-3
NORMAN SUSDAT
FDA SRS	4UW6VH27M7
PubChem	520941
ChemSpider	454393.0

Resources

Reference

CAS NUMBER

39115-96-3

NORMAN SUSDAT

FDA SRS

4UW6VH27M7

PubChem

520941

ChemSpider

454393.0

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

M-BROMOBENZOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References