EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B77W8W6R4Q
EPA CompTox	DTXSID20227752

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B77W8W6R4Q

EPA CompTox

DTXSID20227752


InChI Key	KWVXDZLVCISXIB-UHFFFAOYSA-N
Smiles	Cc1c(Br)ccc(c1)C(=O)[O-]
InChI	InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)

InChI Key

KWVXDZLVCISXIB-UHFFFAOYSA-N

Smiles

Cc1c(Br)ccc(c1)C(=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C8H7Br1O2
Molecular Weight	213.96
AlogP	2.46
Hydrogen Bond Acceptor	1.0
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

C8H7Br1O2

Molecular Weight

213.96

AlogP

2.46

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	7697-28-1
NORMAN SUSDAT
FDA SRS	B77W8W6R4Q
PubChem	82131
ChemSpider	74125.0

Resources

Reference

CAS NUMBER

7697-28-1

NORMAN SUSDAT

FDA SRS

B77W8W6R4Q

PubChem

82131

ChemSpider

74125.0

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

4-BROMO-3-METHYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References