EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6QF7XW7X4J
EPA CompTox	DTXSID0075152

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6QF7XW7X4J

EPA CompTox

DTXSID0075152


InChI Key	KYNNBXCGXUOREX-UHFFFAOYSA-N
Smiles	OC(=O)Cc1cccc(Br)c1
InChI	InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

InChI Key

KYNNBXCGXUOREX-UHFFFAOYSA-N

Smiles

OC(=O)Cc1cccc(Br)c1

InChI

InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H7Br1O2
Molecular Weight	213.96
AlogP	2.08
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7Br1O2

Molecular Weight

213.96

AlogP

2.08

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1878-67-7
NORMAN SUSDAT
FDA SRS	6QF7XW7X4J
PubChem	74653
ChemSpider	67228.0

Resources

Reference

CAS NUMBER

1878-67-7

NORMAN SUSDAT

FDA SRS

6QF7XW7X4J

PubChem

74653

ChemSpider

67228.0

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

3-BROMOPHENYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References