EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	24Z9TR39CM
EPA CompTox	DTXSID20194298

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

24Z9TR39CM

EPA CompTox

DTXSID20194298


InChI Key	PCEMJUSXPJQKDP-UHFFFAOYSA-N
Smiles	C=CCN1C(=O)c2ccccc2S1(=O)=O
InChI	InChI=1S/C10H9NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h2-6H,1,7H2

InChI Key

PCEMJUSXPJQKDP-UHFFFAOYSA-N

Smiles

C=CCN1C(=O)c2ccccc2S1(=O)=O

InChI

InChI=1S/C10H9NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h2-6H,1,7H2

Property Name	Value
Molecular Formula	C10H9N1O3S1
Molecular Weight	223.03
AlogP	1.02
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	54.45
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H9N1O3S1

Molecular Weight

223.03

AlogP

1.02

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

54.45

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	41335-56-2
NORMAN SUSDAT
FDA SRS	24Z9TR39CM
PubChem	95840
ChemSpider	86519.0

Resources

Reference

CAS NUMBER

41335-56-2

NORMAN SUSDAT

FDA SRS

24Z9TR39CM

PubChem

95840

ChemSpider

86519.0

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

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

Structure

Physicochemical Descriptors

Cross References