EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70176185

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70176185


InChI Key	UYXCSOAMZMOWRY-UHFFFAOYSA-N
Smiles	O=C1NS(=O)(=O)Cc2c1cccc2
InChI	InChI=1S/C8H7NO3S/c10-8-7-4-2-1-3-6(7)5-13(11,12)9-8/h1-4H,5H2,(H,9,10)

InChI Key

UYXCSOAMZMOWRY-UHFFFAOYSA-N

Smiles

O=C1NS(=O)(=O)Cc2c1cccc2

InChI

InChI=1S/C8H7NO3S/c10-8-7-4-2-1-3-6(7)5-13(11,12)9-8/h1-4H,5H2,(H,9,10)

Property Name	Value
Molecular Formula	C8H7N1O3S1
Molecular Weight	197.01
AlogP	0.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	66.73
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7N1O3S1

Molecular Weight

197.01

AlogP

0.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

66.73

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	21784-53-2
NORMAN SUSDAT
PubChem	89042
ChemSpider	80346.0

Resources

Reference

CAS NUMBER

21784-53-2

NORMAN SUSDAT

PubChem

89042

ChemSpider

80346.0

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

1H-2,3-BENZOTHIAZIN-4(3H)-ONE 2,2-DIOXIDE

Structure

Physicochemical Descriptors

Cross References