EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A5HH8LE6MC
EPA CompTox	DTXSID60212501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A5HH8LE6MC

EPA CompTox

DTXSID60212501


InChI Key	XQSUEXLASYFQSF-UHFFFAOYSA-N
Smiles	CN1Cn2n(C1)c(=O)ccc2=O
InChI	InChI=1S/C7H9N3O2/c1-8-4-9-6(11)2-3-7(12)10(9)5-8/h2-3H,4-5H2,1H3

InChI Key

XQSUEXLASYFQSF-UHFFFAOYSA-N

Smiles

CN1Cn2n(C1)c(=O)ccc2=O

InChI

InChI=1S/C7H9N3O2/c1-8-4-9-6(11)2-3-7(12)10(9)5-8/h2-3H,4-5H2,1H3

Property Name	Value
Molecular Formula	C7H9N3O2
Molecular Weight	167.07
AlogP	-1.13
Hydrogen Bond Acceptor	5.0
Polar Surface Area	47.24
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H9N3O2

Molecular Weight

167.07

AlogP

-1.13

Hydrogen Bond Acceptor

5.0

Polar Surface Area

47.24

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	63156-60-5
NORMAN SUSDAT
FDA SRS	A5HH8LE6MC
PubChem	3537754
ChemSpider	2776267.0

Resources

Reference

CAS NUMBER

63156-60-5

NORMAN SUSDAT

FDA SRS

A5HH8LE6MC

PubChem

3537754

ChemSpider

2776267.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2,3-DIHYDRO-2-METHYL-1H-(1,2,4)TRIAZOLO(1,2-A)PYRIDAZINE-5,8-DIONE

Structure

Physicochemical Descriptors

Cross References