EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y9Z6T6B9C7
EPA CompTox	DTXSID4066882

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y9Z6T6B9C7

EPA CompTox

DTXSID4066882


InChI Key	JATKASGNRMGFSW-UHFFFAOYSA-N
Smiles	[O-]C(=O)c1cc(cc(Br)c1)C(=O)[O-]
InChI	InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChI Key

JATKASGNRMGFSW-UHFFFAOYSA-N

Smiles

[O-]C(=O)c1cc(cc(Br)c1)C(=O)[O-]

InChI

InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C8H5Br1O4
Molecular Weight	243.94
AlogP	1.85
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H5Br1O4

Molecular Weight

243.94

AlogP

1.85

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	23351-91-9
NORMAN SUSDAT
FDA SRS	Y9Z6T6B9C7
PubChem	90073
ChemSpider	81313.0

Resources

Reference

CAS NUMBER

23351-91-9

NORMAN SUSDAT

FDA SRS

Y9Z6T6B9C7

PubChem

90073

ChemSpider

81313.0

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-BROMOISOPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References