EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SH8P8G7KTE
EPA CompTox	DTXSID40212847

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SH8P8G7KTE

EPA CompTox

DTXSID40212847


InChI Key	CJWAPCSQEWUZAE-UHFFFAOYSA-N
Smiles	OCCN1C(=O)c2c(cccc2)S1(=O)=O
InChI	InChI=1S/C9H9NO4S/c11-6-5-10-9(12)7-3-1-2-4-8(7)15(10,13)14/h1-4,11H,5-6H2

InChI Key

CJWAPCSQEWUZAE-UHFFFAOYSA-N

Smiles

OCCN1C(=O)c2c(cccc2)S1(=O)=O

InChI

InChI=1S/C9H9NO4S/c11-6-5-10-9(12)7-3-1-2-4-8(7)15(10,13)14/h1-4,11H,5-6H2

Property Name	Value
Molecular Formula	C9H9N1O4S1
Molecular Weight	227.03
AlogP	-0.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	74.68
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9N1O4S1

Molecular Weight

227.03

AlogP

-0.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

74.68

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6343-81-3
NORMAN SUSDAT
FDA SRS	SH8P8G7KTE
PubChem	80658
ChemSpider	72843.0

Resources

Reference

CAS NUMBER

6343-81-3

NORMAN SUSDAT

FDA SRS

SH8P8G7KTE

PubChem

80658

ChemSpider

72843.0

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-(2-HYDROXYETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

Structure

Physicochemical Descriptors

Cross References