EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E6T2NP32GC
EPA CompTox	DTXSID00173920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E6T2NP32GC

EPA CompTox

DTXSID00173920


InChI Key	LJANCPRIUMHGJE-UHFFFAOYSA-N
Smiles	BrCC(=O)c1ccc(cc1)C#N
InChI	InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2

InChI Key

LJANCPRIUMHGJE-UHFFFAOYSA-N

Smiles

BrCC(=O)c1ccc(cc1)C#N

InChI

InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2

Property Name	Value
Molecular Formula	C9H6Br1N1O1
Molecular Weight	222.96
AlogP	2.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.86
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H6Br1N1O1

Molecular Weight

222.96

AlogP

2.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.86

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	20099-89-2
NORMAN SUSDAT
FDA SRS	E6T2NP32GC
PubChem	98654
ChemSpider	89097.0

Resources

Reference

CAS NUMBER

20099-89-2

NORMAN SUSDAT

FDA SRS

E6T2NP32GC

PubChem

98654

ChemSpider

89097.0

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, 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

BENZONITRILE, 4-(BROMOACETYL)-

Structure

Physicochemical Descriptors

Cross References