EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	695NUG32VH
EPA CompTox	DTXSID20208460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

695NUG32VH

EPA CompTox

DTXSID20208460


InChI Key	JAVZWSOFJKYSDY-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Cl)cc(Br)cc1
InChI	InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

InChI Key

JAVZWSOFJKYSDY-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Cl)cc(Br)cc1

InChI

InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

Property Name	Value
Molecular Formula	C7H4Br1Cl1O2
Molecular Weight	233.91
AlogP	2.8
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

C7H4Br1Cl1O2

Molecular Weight

233.91

AlogP

2.8

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	59748-90-2
NORMAN SUSDAT
FDA SRS	695NUG32VH
PubChem	108829
ChemSpider	97867.0

Resources

Reference

CAS NUMBER

59748-90-2

NORMAN SUSDAT

FDA SRS

695NUG32VH

PubChem

108829

ChemSpider

97867.0

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-2-CHLOROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References