EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2HX2OJH78L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2HX2OJH78L


InChI Key	JJSMYTSEKDSFKK-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CN(C)CCC=C1c2ccccc2Sc3ccccc13
InChI	InChI=1S/C18H19NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-12H,7,13H2,1-2H3

InChI Key

JJSMYTSEKDSFKK-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CN(C)CCC=C1c2ccccc2Sc3ccccc13

InChI

InChI=1S/C18H19NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-12H,7,13H2,1-2H3

Property Name	Value
Molecular Formula	C18H19N1S1
Molecular Weight	281.12
AlogP	4.53
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	3.24
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H19N1S1

Molecular Weight

281.12

AlogP

4.53

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

3.24

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2622-24-4
NORMAN SUSDAT
FDA SRS	2HX2OJH78L

Resources

Reference

CAS NUMBER

2622-24-4

NORMAN SUSDAT

FDA SRS

2HX2OJH78L

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

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Structure

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