EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	694N917Z7T
EPA CompTox	DTXSID5022277

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

694N917Z7T

EPA CompTox

DTXSID5022277


InChI Key	ODJFDWIECLJWSR-UHFFFAOYSA-N
Smiles	NC(=O)c1cc(Br)ccc1
InChI	InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

InChI Key

ODJFDWIECLJWSR-UHFFFAOYSA-N

Smiles

NC(=O)c1cc(Br)ccc1

InChI

InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)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	22726-00-7
NORMAN SUSDAT
FDA SRS	694N917Z7T
PubChem	89807
ChemSpider	81061.0

Resources

Reference

CAS NUMBER

22726-00-7

NORMAN SUSDAT

FDA SRS

694N917Z7T

PubChem

89807

ChemSpider

81061.0

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

3-BROMOBENZAMIDE

Structure

Physicochemical Descriptors

Cross References