EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70334788

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70334788


InChI Key	YJEMGEBDXDPBSP-UHFFFAOYSA-N
Smiles	COc1c(Br)cc(Cl)cc1
InChI	InChI=1S/C7H6BrClO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3

InChI Key

YJEMGEBDXDPBSP-UHFFFAOYSA-N

Smiles

COc1c(Br)cc(Cl)cc1

InChI

InChI=1S/C7H6BrClO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H6Br1Cl1O1
Molecular Weight	219.93
AlogP	3.11
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6Br1Cl1O1

Molecular Weight

219.93

AlogP

3.11

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	60633-25-2
NORMAN SUSDAT
PubChem	521935
ChemSpider	455288.0

Resources

Reference

CAS NUMBER

60633-25-2

NORMAN SUSDAT

PubChem

521935

ChemSpider

455288.0

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-CHLOROANISOLE

Structure

Physicochemical Descriptors

Cross References