EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WA6UT8W6AJ
EPA CompTox	DTXSID2062032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WA6UT8W6AJ

EPA CompTox

DTXSID2062032


InChI Key	QOWSWEBLNVACCL-UHFFFAOYSA-N
Smiles	OC(=O)Cc1ccc(Br)cc1
InChI	InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

InChI Key

QOWSWEBLNVACCL-UHFFFAOYSA-N

Smiles

OC(=O)Cc1ccc(Br)cc1

InChI

InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)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	1878-68-8
NORMAN SUSDAT
FDA SRS	WA6UT8W6AJ
PubChem	74654
ChemSpider	13697.0

Resources

Reference

CAS NUMBER

1878-68-8

NORMAN SUSDAT

FDA SRS

WA6UT8W6AJ

PubChem

74654

ChemSpider

13697.0

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-BROMOPHENYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References