EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	58KJM7T349
EPA CompTox	DTXSID30879822

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

58KJM7T349

EPA CompTox

DTXSID30879822


InChI Key	MQTXAODTLDHXHR-QZQOTICOSA-N
Smiles	[Br-].CN1C=N[NH+](C)C1N=Nc2ccc(cc2)N(C)Cc3ccccc3
InChI	InChI=1S/C18H22N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14,18H,13H2,1-3H3;1H

InChI Key

MQTXAODTLDHXHR-QZQOTICOSA-N

Smiles

[Br-].CN1C=N[NH+](C)C1N=Nc2ccc(cc2)N(C)Cc3ccccc3

InChI

InChI=1S/C18H22N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14,18H,13H2,1-3H3;1H

Property Name	Value
Molecular Formula	C18H22N6
Molecular Weight	402.12
AlogP	4.09
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	46.8
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H22N6

Molecular Weight

402.12

AlogP

4.09

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

46.8

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	12221-69-1
NORMAN SUSDAT
FDA SRS	58KJM7T349
ChemSpider	84603.0

Resources

Reference

CAS NUMBER

12221-69-1

NORMAN SUSDAT

FDA SRS

58KJM7T349

ChemSpider

84603.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BASIC RED 46

Structure

Physicochemical Descriptors

Cross References