EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10161055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10161055


InChI Key	PZWPTWZDBJUEMM-UHFFFAOYSA-N
Smiles	OCN1C(=O)c2c(cccc2)S1(=O)=O
InChI	InChI=1S/C8H7NO4S/c10-5-9-8(11)6-3-1-2-4-7(6)14(9,12)13/h1-4,10H,5H2

InChI Key

PZWPTWZDBJUEMM-UHFFFAOYSA-N

Smiles

OCN1C(=O)c2c(cccc2)S1(=O)=O

InChI

InChI=1S/C8H7NO4S/c10-5-9-8(11)6-3-1-2-4-7(6)14(9,12)13/h1-4,10H,5H2

Property Name	Value
Molecular Formula	C8H7N1O4S1
Molecular Weight	213.01
AlogP	-0.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	74.68
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H7N1O4S1

Molecular Weight

213.01

AlogP

-0.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

74.68

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13947-20-1
NORMAN SUSDAT
PubChem	72560
ChemSpider	65450.0

Resources

Reference

CAS NUMBER

13947-20-1

NORMAN SUSDAT

PubChem

72560

ChemSpider

65450.0

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

Structure

Physicochemical Descriptors

Cross References