EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q9W3K7K5XB
EPA CompTox	DTXSID90168704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q9W3K7K5XB

EPA CompTox

DTXSID90168704


InChI Key	RUTYWCZSEBLPAK-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)NC(=O)N
InChI	InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

InChI Key

RUTYWCZSEBLPAK-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)NC(=O)N

InChI

InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

Property Name	Value
Molecular Formula	C8H10N2O3S1
Molecular Weight	214.04
AlogP	0.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	90.25
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H10N2O3S1

Molecular Weight

214.04

AlogP

0.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

90.25

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1694-06-0
NORMAN SUSDAT
FDA SRS	Q9W3K7K5XB
PubChem	74327
ChemSpider	66924.0

Resources

Reference

CAS NUMBER

1694-06-0

NORMAN SUSDAT

FDA SRS

Q9W3K7K5XB

PubChem

74327

ChemSpider

66924.0

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

4-TOLYLSULFONYLUREA

Structure

Physicochemical Descriptors

Cross References