EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40370158

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40370158


InChI Key	SBSWHTFHLWSSQS-UHFFFAOYSA-N
Smiles	Clc1ccccc1C(=O)CC#N
InChI	InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2

InChI Key

SBSWHTFHLWSSQS-UHFFFAOYSA-N

Smiles

Clc1ccccc1C(=O)CC#N

InChI

InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2

Property Name	Value
Molecular Formula	C9H6Cl1N1O1
Molecular Weight	179.01
AlogP	2.44
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

C9H6Cl1N1O1

Molecular Weight

179.01

AlogP

2.44

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.86

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	40018-25-5
NORMAN SUSDAT
PubChem	2734201
ChemSpider	2015957.0

Resources

Reference

CAS NUMBER

40018-25-5

NORMAN SUSDAT

PubChem

2734201

ChemSpider

2015957.0

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-CHLOROBENZOYLACETONITRILE

Structure

Physicochemical Descriptors

Cross References