EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0042581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0042581


InChI Key	RGSVXQJPSWZXOP-UHFFFAOYSA-N
Smiles	C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4
InChI	InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2

InChI Key

RGSVXQJPSWZXOP-UHFFFAOYSA-N

Smiles

C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4

InChI

InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2

Property Name	Value
Molecular Formula	C19H25N1S1
Molecular Weight	299.17
AlogP	5.55
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H25N1S1

Molecular Weight

299.17

AlogP

5.55

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	112726-66-6
NORMAN SUSDAT
PubChem	123692
ChemSpider	110266.0

Resources

Reference

CAS NUMBER

112726-66-6

NORMAN SUSDAT

PubChem

123692

ChemSpider

110266.0

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

1-[1-(1-BENZOTHIOPHEN-2-YL)CYCLOHEXYL]PIPERIDINE

Structure

Physicochemical Descriptors

Cross References