EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30219840

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30219840


InChI Key	CVYVBEZFLKAOSJ-UHFFFAOYSA-N
Smiles	O=c1n(CCN2CCCCC2)sc2ccccc12
InChI	InChI=1S/C14H18N2OS/c17-14-12-6-2-3-7-13(12)18-16(14)11-10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2

InChI Key

CVYVBEZFLKAOSJ-UHFFFAOYSA-N

Smiles

O=c1n(CCN2CCCCC2)sc2ccccc12

InChI

InChI=1S/C14H18N2OS/c17-14-12-6-2-3-7-13(12)18-16(14)11-10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2

Property Name	Value
Molecular Formula	C14H18N2O1S1
Molecular Weight	262.11
AlogP	2.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	25.24
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18N2O1S1

Molecular Weight

262.11

AlogP

2.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

25.24

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	69577-09-9
NORMAN SUSDAT
PubChem	13430945
ChemSpider	21167992.0

Resources

Reference

CAS NUMBER

69577-09-9

NORMAN SUSDAT

PubChem

13430945

ChemSpider

21167992.0

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-(1-PIPERIDINYL)ETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE

Structure

Physicochemical Descriptors

Cross References