EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N62718DTBS
EPA CompTox	DTXSID10194000

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N62718DTBS

EPA CompTox

DTXSID10194000


InChI Key	KJVRURZDIOVSSQ-UHFFFAOYSA-N
Smiles	Clc1cccc(c1)C(=O)CBr
InChI	InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2

InChI Key

KJVRURZDIOVSSQ-UHFFFAOYSA-N

Smiles

Clc1cccc(c1)C(=O)CBr

InChI

InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2

Property Name	Value
Molecular Formula	C8H6Br1Cl1O1
Molecular Weight	231.93
AlogP	2.92
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H6Br1Cl1O1

Molecular Weight

231.93

AlogP

2.92

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	41011-01-2
NORMAN SUSDAT
FDA SRS	N62718DTBS
PubChem	38738
ChemSpider	21169894.0

Resources

Reference

CAS NUMBER

41011-01-2

NORMAN SUSDAT

FDA SRS

N62718DTBS

PubChem

38738

ChemSpider

21169894.0

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...

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Last update: Monday, 3 November 2025

2-BROMO-3'-CHLOROACETOPHENONE

Structure

Physicochemical Descriptors

Cross References