EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3XRA8X3VVZ
EPA CompTox	DTXSID90205547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3XRA8X3VVZ

EPA CompTox

DTXSID90205547


InChI Key	BBNNLJMGPASZPD-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)CC#N
InChI	InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3

InChI Key

BBNNLJMGPASZPD-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)CC#N

InChI

InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3

Property Name	Value
Molecular Formula	C9H9N1O2S1
Molecular Weight	195.04
AlogP	1.29
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	57.93
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9N1O2S1

Molecular Weight

195.04

AlogP

1.29

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

57.93

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5697-44-9
NORMAN SUSDAT
FDA SRS	3XRA8X3VVZ
PubChem	79776
ChemSpider	72071.0

Resources

Reference

CAS NUMBER

5697-44-9

NORMAN SUSDAT

FDA SRS

3XRA8X3VVZ

PubChem

79776

ChemSpider

72071.0

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

TOSYLACETONITRILE

Structure

Physicochemical Descriptors

Cross References