EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	5F8F2A90IA

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

5F8F2A90IA


InChI Key	PSQHALLZUQLPFH-UHFFFAOYSA-N
Smiles	[Br-].CCC[N+]1(C)C2CCC1CC(C2)OC3c4ccccc4CSc5ccccc35
InChI	InChI=1S/C25H32NOS/c1-3-14-26(2)19-12-13-20(26)16-21(15-19)27-25-22-9-5-4-8-18(22)17-28-24-11-7-6-10-23(24)25/h4-11,19-21,25H,3,12-17H2,1-2H3/q+1

InChI Key

PSQHALLZUQLPFH-UHFFFAOYSA-N

Smiles

[Br-].CCC[N+]1(C)C2CCC1CC(C2)OC3c4ccccc4CSc5ccccc35

InChI

InChI=1S/C25H32NOS/c1-3-14-26(2)19-12-13-20(26)16-21(15-19)27-25-22-9-5-4-8-18(22)17-28-24-11-7-6-10-23(24)25/h4-11,19-21,25H,3,12-17H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C25H32N1O1S1
Molecular Weight	394.22
AlogP	5.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H32N1O1S1

Molecular Weight

394.22

AlogP

5.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	54376-91-9
NORMAN SUSDAT
FDA SRS	5F8F2A90IA

Resources

Reference

CAS NUMBER

54376-91-9

NORMAN SUSDAT

FDA SRS

5F8F2A90IA

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

TIPETROPIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References