EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N3H9A46C5H
EPA CompTox	DTXSID00222846

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N3H9A46C5H

EPA CompTox

DTXSID00222846


InChI Key	YPWBPONDYDVMLX-UHFFFAOYSA-N
Smiles	COc1ccc(N)nn1
InChI	InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)

InChI Key

YPWBPONDYDVMLX-UHFFFAOYSA-N

Smiles

COc1ccc(N)nn1

InChI

InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)

Property Name	Value
Molecular Formula	C5H7N3O1
Molecular Weight	125.06
AlogP	-0.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	61.76
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H7N3O1

Molecular Weight

125.06

AlogP

-0.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

61.76

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	7252-84-8
NORMAN SUSDAT
FDA SRS	N3H9A46C5H
PubChem	81673
ChemSpider	73696.0

Resources

Reference

CAS NUMBER

7252-84-8

NORMAN SUSDAT

FDA SRS

N3H9A46C5H

PubChem

81673

ChemSpider

73696.0

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

6-METHOXYPYRIDAZIN-3-AMINE

Structure

Physicochemical Descriptors

Cross References