EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	8R9E4766V4

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

8R9E4766V4


InChI Key	PDYOTUCJOLELJU-UHFFFAOYSA-N
Smiles	[Br-].COC1CC(C[N+](C)(C)C1)=C(C1=CC=CS1)C1=CC=CS1;[Br-].COC1CC(C[N+](C)(C)C1)=C(c2sccc2)c3sccc3
InChI	InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1

InChI Key

PDYOTUCJOLELJU-UHFFFAOYSA-N

Smiles

[Br-].COC1CC(C[N+](C)(C)C1)=C(C1=CC=CS1)C1=CC=CS1;[Br-].COC1CC(C[N+](C)(C)C1)=C(c2sccc2)c3sccc3

InChI

InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C17H22N1O1S2
Molecular Weight	320.11
AlogP	4.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H22N1O1S2

Molecular Weight

320.11

AlogP

4.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	35035-05-3
NORMAN SUSDAT
FDA SRS	8R9E4766V4

Resources

Reference

CAS NUMBER

35035-05-3

NORMAN SUSDAT

FDA SRS

8R9E4766V4

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

TIMEPIDIUM BROMIDE

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