EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	G69033J83V

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

G69033J83V


InChI Key	OANVFVBYPNXRLD-UHFFFAOYSA-M
Smiles	[Br-].O=C(N1C=2C=CC=CC2SC=3C=CC=CC31)C(C)[N+]4(C)CCCC4
InChI	InChI=1/C20H23N2OS.BrH/c1-15(22(2)13-7-8-14-22)20(23)21-16-9-3-5-11-18(16)24-19-12-6-4-10-17(19)21;/h3-6,9-12,15H,7-8,13-14H2,1-2H3;1H/q+1;/p-1

InChI Key

OANVFVBYPNXRLD-UHFFFAOYSA-M

Smiles

[Br-].O=C(N1C=2C=CC=CC2SC=3C=CC=CC31)C(C)[N+]4(C)CCCC4

InChI

InChI=1/C20H23N2OS.BrH/c1-15(22(2)13-7-8-14-22)20(23)21-16-9-3-5-11-18(16)24-19-12-6-4-10-17(19)21;/h3-6,9-12,15H,7-8,13-14H2,1-2H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C20H23N2OS
Molecular Weight	418.07
AlogP	1.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	20.31
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H23N2OS

Molecular Weight

418.07

AlogP

1.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

20.31

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	145-54-0
NORMAN SUSDAT
FDA SRS	G69033J83V
PubChem	71493

Resources

Reference

CAS NUMBER

145-54-0

NORMAN SUSDAT

FDA SRS

G69033J83V

PubChem

71493

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

PROPYROMAZINE BROMIDE

Structure

Physicochemical Descriptors

Cross References