EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZIZQOIFYBUUDKK-FPLPWBNLSA-N
Smiles	ClC(=C/S(=O)(=O)c1ccccc1)C#N
InChI	InChI=1S/C9H6ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,7H/b8-7-

InChI Key

ZIZQOIFYBUUDKK-FPLPWBNLSA-N

Smiles

ClC(=C/S(=O)(=O)c1ccccc1)C#N

InChI

InChI=1S/C9H6ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,7H/b8-7-

Property Name	Value
Molecular Formula	C9H6Cl1N1O2S1
Molecular Weight	226.98
AlogP	2.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	57.93
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H6Cl1N1O2S1

Molecular Weight

226.98

AlogP

2.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

57.93

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	60736-58-5
NORMAN SUSDAT
PubChem	6504547
ChemSpider	5004879.0

Resources

Reference

CAS NUMBER

60736-58-5

NORMAN SUSDAT

PubChem

6504547

ChemSpider

5004879.0

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-CHLORO-3-(PHENYLSULPHONYL)ACRYLONITRILE

Structure

Physicochemical Descriptors

Cross References