EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	75L83V3XCF
EPA CompTox	DTXSID60938875

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

75L83V3XCF

EPA CompTox

DTXSID60938875


InChI Key	QTBFZNSOXHKZOD-UHFFFAOYSA-M
Smiles	[Br-].O=C(OCC[N+](C)(CC)CC)C(O)(C=1SC=CC1)C=2C=CC=CC2
InChI	InChI=1/C19H26NO3S.BrH/c1-4-20(3,5-2)13-14-23-18(21)19(22,17-12-9-15-24-17)16-10-7-6-8-11-16;/h6-12,15,22H,4-5,13-14H2,1-3H3;1H/q+1;/p-1

InChI Key

QTBFZNSOXHKZOD-UHFFFAOYSA-M

Smiles

[Br-].O=C(OCC[N+](C)(CC)CC)C(O)(C=1SC=CC1)C=2C=CC=CC2

InChI

InChI=1/C19H26NO3S.BrH/c1-4-20(3,5-2)13-14-23-18(21)19(22,17-12-9-15-24-17)16-10-7-6-8-11-16;/h6-12,15,22H,4-5,13-14H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C19H26NO3S
Molecular Weight	427.08
AlogP	0.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	46.53
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H26NO3S

Molecular Weight

427.08

AlogP

0.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

46.53

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	17692-63-6
NORMAN SUSDAT
FDA SRS	75L83V3XCF
PubChem	71891

Resources

Reference

CAS NUMBER

17692-63-6

NORMAN SUSDAT

FDA SRS

75L83V3XCF

PubChem

71891

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

OXITEFONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References