EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0Q3H898100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0Q3H898100


InChI Key	MKLOKROOXLLRKR-UHFFFAOYSA-N
Smiles	Nc1nc(N)nc(n1)[N+]([O-])(CC=C)CC=C
InChI	InChI=1S/C9H14N6O/c1-3-5-15(16,6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H4,10,11,12,13,14)

InChI Key

MKLOKROOXLLRKR-UHFFFAOYSA-N

Smiles

Nc1nc(N)nc(n1)[N+]([O-])(CC=C)CC=C

InChI

InChI=1S/C9H14N6O/c1-3-5-15(16,6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H4,10,11,12,13,14)

Property Name	Value
Molecular Formula	C9H14N6O1
Molecular Weight	222.12
AlogP	-0.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	115.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H14N6O1

Molecular Weight

222.12

AlogP

-0.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

115.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5580-22-3
NORMAN SUSDAT
FDA SRS	0Q3H898100

Resources

Reference

CAS NUMBER

5580-22-3

NORMAN SUSDAT

FDA SRS

0Q3H898100

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

OXONAZINE

Structure

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