EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6PVQ5VQW24
EPA CompTox	DTXSID1045160

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6PVQ5VQW24

EPA CompTox

DTXSID1045160


InChI Key	JIAAKTHUHIUEIT-UHFFFAOYSA-N
Smiles	[H+].[Cl-].O=C1CCC(=NN1)c2ccc(cc2)n3ccnc3
InChI	InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9,12H,5-6H2

InChI Key

JIAAKTHUHIUEIT-UHFFFAOYSA-N

Smiles

[H+].[Cl-].O=C1CCC(=NN1)c2ccc(cc2)n3ccnc3

InChI

InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9,12H,5-6H2

Property Name	Value
Molecular Formula	C13H12N4O1
Molecular Weight	240.1
AlogP	2.69
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	59.61
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H12N4O1

Molecular Weight

240.1

AlogP

2.69

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

59.61

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	84243-58-3
NORMAN SUSDAT
FDA SRS	6PVQ5VQW24

Resources

Reference

CAS NUMBER

84243-58-3

NORMAN SUSDAT

FDA SRS

6PVQ5VQW24

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

IMAZODAN

Structure

Physicochemical Descriptors

Cross References