EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B33BAR0J2E
EPA CompTox	DTXSID6060397

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B33BAR0J2E

EPA CompTox

DTXSID6060397


InChI Key	REFDOIWRJDGBHY-UHFFFAOYSA-N
Smiles	Oc1cc(Br)c(O)cc1
InChI	InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H

InChI Key

REFDOIWRJDGBHY-UHFFFAOYSA-N

Smiles

Oc1cc(Br)c(O)cc1

InChI

InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H

Property Name	Value
Molecular Formula	C6H5Br1O2
Molecular Weight	187.95
AlogP	1.86
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H5Br1O2

Molecular Weight

187.95

AlogP

1.86

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	583-69-7
NORMAN SUSDAT
FDA SRS	B33BAR0J2E
PubChem	68502
ChemSpider	61777.0

Resources

Reference

CAS NUMBER

583-69-7

NORMAN SUSDAT

FDA SRS

B33BAR0J2E

PubChem

68502

ChemSpider

61777.0

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

1,4-BENZENEDIOL, 2-BROMO-

Structure

Physicochemical Descriptors

Cross References