EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	376S9KZ5JO
EPA CompTox	DTXSID50204314

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

376S9KZ5JO

EPA CompTox

DTXSID50204314


InChI Key	PGJCHLFPMKTGCD-UHFFFAOYSA-N
Smiles	Cl.CC(C)NCC(=O)c1ccc(NS(=O)(=O)C)cc1
InChI	InChI=1S/C12H18N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,13-14H,8H2,1-3H3

InChI Key

PGJCHLFPMKTGCD-UHFFFAOYSA-N

Smiles

Cl.CC(C)NCC(=O)c1ccc(NS(=O)(=O)C)cc1

InChI

InChI=1S/C12H18N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,13-14H,8H2,1-3H3

Property Name	Value
Molecular Formula	C12H18N2O3S1
Molecular Weight	270.1
AlogP	1.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	75.27
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H18N2O3S1

Molecular Weight

270.1

AlogP

1.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

75.27

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5576-49-8
NORMAN SUSDAT
FDA SRS	376S9KZ5JO
PubChem	45357491
ChemSpider	23089158.0

Resources

Reference

CAS NUMBER

5576-49-8

NORMAN SUSDAT

FDA SRS

376S9KZ5JO

PubChem

45357491

ChemSpider

23089158.0

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

OXO SOTALOL HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References