EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	6H0QU4I6BA
EPA CompTox	DTXSID4034576

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

6H0QU4I6BA

EPA CompTox

DTXSID4034576


InChI Key	UHZMXDQVZPWRQD-UHFFFAOYSA-N
Smiles	CC(=O)C1=CC=C(O)C=C1Br
InChI	InChI=1S/C8H7BrO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3

InChI Key

UHZMXDQVZPWRQD-UHFFFAOYSA-N

Smiles

CC(=O)C1=CC=C(O)C=C1Br

InChI

InChI=1S/C8H7BrO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3

Property Name	Value
Molecular Formula	C8H7BrO2
Molecular Weight	213.96
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7BrO2

Molecular Weight

213.96

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2491-38-5
NORMAN SUSDAT
FDA SRS	6H0QU4I6BA
PubChem	13131889

Resources

Reference

CAS NUMBER

2491-38-5

NORMAN SUSDAT

FDA SRS

6H0QU4I6BA

PubChem

13131889

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-BROMO-4'-HYDROXYACETOPHENONE

Structure

Physicochemical Descriptors

Cross References