EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IET96B4GGF
EPA CompTox	DTXSID7041411

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IET96B4GGF

EPA CompTox

DTXSID7041411


InChI Key	AKNLFHJQVCPHHO-UHFFFAOYSA-N
Smiles	Cc1cc(Br)ccc1NC(=O)CCl
InChI	InChI=1S/C9H9BrClNO/c1-6-4-7(10)2-3-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)

InChI Key

AKNLFHJQVCPHHO-UHFFFAOYSA-N

Smiles

Cc1cc(Br)ccc1NC(=O)CCl

InChI

InChI=1S/C9H9BrClNO/c1-6-4-7(10)2-3-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C9H9Br1Cl1N1O1
Molecular Weight	260.96
AlogP	2.93
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.1
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9Br1Cl1N1O1

Molecular Weight

260.96

AlogP

2.93

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.1

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	96686-51-0
NORMAN SUSDAT
FDA SRS	IET96B4GGF

Resources

Reference

CAS NUMBER

96686-51-0

NORMAN SUSDAT

FDA SRS

IET96B4GGF

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

ACETAMIDE, N-(4-BROMO-2-METHYLPHENYL)-2-CHLORO-

Structure

Physicochemical Descriptors

Cross References