EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PJR84P6LUL
EPA CompTox	DTXSID90183634

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PJR84P6LUL

EPA CompTox

DTXSID90183634


InChI Key	PQNLAYLOCZKPIY-UHFFFAOYSA-N
Smiles	NNC(=O)c1c(Br)cccc1
InChI	InChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)

InChI Key

PQNLAYLOCZKPIY-UHFFFAOYSA-N

Smiles

NNC(=O)c1c(Br)cccc1

InChI

InChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(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	29418-67-5
NORMAN SUSDAT
FDA SRS	PJR84P6LUL
PubChem	101460
ChemSpider	91680.0

Resources

Reference

CAS NUMBER

29418-67-5

NORMAN SUSDAT

FDA SRS

PJR84P6LUL

PubChem

101460

ChemSpider

91680.0

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-BROMOBENZOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References