EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3R47HFR4HD
EPA CompTox	DTXSID50196447

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3R47HFR4HD

EPA CompTox

DTXSID50196447


InChI Key	FRPHJINKMDMSPH-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(Cl)cc1Br
InChI	InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

InChI Key

FRPHJINKMDMSPH-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(Cl)cc1Br

InChI

InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

Property Name	Value
Molecular Formula	C6H3Br1Cl2O1
Molecular Weight	239.87
AlogP	3.46
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H3Br1Cl2O1

Molecular Weight

239.87

AlogP

3.46

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4524-77-0
NORMAN SUSDAT
FDA SRS	3R47HFR4HD
PubChem	20617
ChemSpider	17554.0

Resources

Reference

CAS NUMBER

4524-77-0

NORMAN SUSDAT

FDA SRS

3R47HFR4HD

PubChem

20617

ChemSpider

17554.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BROMO-4,6-DICHLOROPHENOL

Structure

Physicochemical Descriptors

Cross References