EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	I8266RI90M
EPA CompTox	DTXSID8029105

Keyword(s):

Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

I8266RI90M

EPA CompTox

DTXSID8029105


InChI Key	LMYRWZFENFIFIT-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)N
InChI	InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

InChI Key

LMYRWZFENFIFIT-UHFFFAOYSA-N

Smiles

CC1=CC=C(C=C1)S(=O)(=O)N

InChI

InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

Property Name	Value
Molecular Formula	C7H9N1O2S1
Molecular Weight	171.04
AlogP	0.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	60.16
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H9N1O2S1

Molecular Weight

171.04

AlogP

0.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

60.16

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	70-55-3
NORMAN SUSDAT
FDA SRS	I8266RI90M
PubChem	56635390
ChemSpider	6033.0

Resources

Reference

CAS NUMBER

70-55-3

NORMAN SUSDAT

FDA SRS

I8266RI90M

PubChem

56635390

ChemSpider

6033.0

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

4-TOLUENESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References