EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BCR4U2R8JW
EPA CompTox	DTXSID20219733

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BCR4U2R8JW

EPA CompTox

DTXSID20219733


InChI Key	ZIYRDJLAJYTELF-UHFFFAOYSA-N
Smiles	Oc1c(Br)cc(Cl)cc1
InChI	InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H

InChI Key

ZIYRDJLAJYTELF-UHFFFAOYSA-N

Smiles

Oc1c(Br)cc(Cl)cc1

InChI

InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H

Property Name	Value
Molecular Formula	C6H4Br1Cl1O1
Molecular Weight	205.91
AlogP	2.81
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H4Br1Cl1O1

Molecular Weight

205.91

AlogP

2.81

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	695-96-5
NORMAN SUSDAT
FDA SRS	BCR4U2R8JW
PubChem	69670
ChemSpider	62871.0

Resources

Reference

CAS NUMBER

695-96-5

NORMAN SUSDAT

FDA SRS

BCR4U2R8JW

PubChem

69670

ChemSpider

62871.0

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-CHLOROPHENOL

Structure

Physicochemical Descriptors

Cross References