EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	84VHS7LS88
EPA CompTox	DTXSID50193077

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

84VHS7LS88

EPA CompTox

DTXSID50193077


InChI Key	NHNAEZDWNCRWRW-UHFFFAOYSA-N
Smiles	NC(=O)c1c(Br)cccc1
InChI	InChI=1S/C7H6BrNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)

InChI Key

NHNAEZDWNCRWRW-UHFFFAOYSA-N

Smiles

NC(=O)c1c(Br)cccc1

InChI

InChI=1S/C7H6BrNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)

Property Name	Value
Molecular Formula	C7H6Br1N1O1
Molecular Weight	198.96
AlogP	2.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	44.08
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6Br1N1O1

Molecular Weight

198.96

AlogP

2.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

44.08

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4001-73-4
NORMAN SUSDAT
FDA SRS	84VHS7LS88
PubChem	77616
ChemSpider	70021.0

Resources

Reference

CAS NUMBER

4001-73-4

NORMAN SUSDAT

FDA SRS

84VHS7LS88

PubChem

77616

ChemSpider

70021.0

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-BROMOBENZAMIDE

Structure

Physicochemical Descriptors

Cross References