EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80177466

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80177466


InChI Key	ODHJOROUCITYNF-UHFFFAOYSA-N
Smiles	COc1cc(C(=O)[O-])c(Br)cc1
InChI	InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

InChI Key

ODHJOROUCITYNF-UHFFFAOYSA-N

Smiles

COc1cc(C(=O)[O-])c(Br)cc1

InChI

InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H7Br1O3
Molecular Weight	229.96
AlogP	2.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7Br1O3

Molecular Weight

229.96

AlogP

2.16

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	22921-68-2
NORMAN SUSDAT
PubChem	89906
ChemSpider	81154.0

Resources

Reference

CAS NUMBER

22921-68-2

NORMAN SUSDAT

PubChem

89906

ChemSpider

81154.0

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...

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Last update: Monday, 3 November 2025

2-BROMO-5-METHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References