EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	ED0GXI9825

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

ED0GXI9825


InChI Key	JHZHWVQTOXIXIV-UHFFFAOYSA-N
Smiles	[Br-].[Br-].ON=CC1=CC=[N+](C=C1)CCC[N+]2=CC=C(C=NO)C=C2
InChI	InChI=1/C15H16N4O2.2BrH/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21;;/h2-5,8-13H,1,6-7H2;2*1H

InChI Key

JHZHWVQTOXIXIV-UHFFFAOYSA-N

Smiles

[Br-].[Br-].ON=CC1=CC=[N+](C=C1)CCC[N+]2=CC=C(C=NO)C=C2

InChI

InChI=1/C15H16N4O2.2BrH/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21;;/h2-5,8-13H,1,6-7H2;2*1H

Property Name	Value
Molecular Formula	C15H18N4O2
Molecular Weight	443.98
AlogP	4.52
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	65.34
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H18N4O2

Molecular Weight

443.98

AlogP

4.52

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

65.34

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	56-97-3
NORMAN SUSDAT
FDA SRS	ED0GXI9825

Resources

Reference

CAS NUMBER

56-97-3

NORMAN SUSDAT

FDA SRS

ED0GXI9825

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

TRIMEDOXIME BROMIDE

Structure

Physicochemical Descriptors

Cross References