EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0Z65A0A8CE
EPA CompTox	DTXSID8022165

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0Z65A0A8CE

EPA CompTox

DTXSID8022165


InChI Key	MKKSTJKBKNCMRV-UHFFFAOYSA-N
Smiles	Oc1c(C=O)cc(Br)cc1
InChI	InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H

InChI Key

MKKSTJKBKNCMRV-UHFFFAOYSA-N

Smiles

Oc1c(C=O)cc(Br)cc1

InChI

InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H

Property Name	Value
Molecular Formula	C7H5Br1O2
Molecular Weight	199.95
AlogP	1.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H5Br1O2

Molecular Weight

199.95

AlogP

1.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1761-61-1
NORMAN SUSDAT
FDA SRS	0Z65A0A8CE
PubChem	72863
ChemSpider	65695.0

Resources

Reference

CAS NUMBER

1761-61-1

NORMAN SUSDAT

FDA SRS

0Z65A0A8CE

PubChem

72863

ChemSpider

65695.0

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

5-BROMOSALICYLALDEHYDE

Structure

Physicochemical Descriptors

Cross References