EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80370637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80370637


InChI Key	PQIOJSDFJAOESL-UHFFFAOYSA-N
Smiles	CC1=NN2C(=C(N=NC2=C1)C(=O)C)C
InChI	InChI=1S/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3

InChI Key

PQIOJSDFJAOESL-UHFFFAOYSA-N

Smiles

CC1=NN2C(=C(N=NC2=C1)C(=O)C)C

InChI

InChI=1S/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3

Property Name	Value
Molecular Formula	C9H10N4O1
Molecular Weight	190.09
AlogP	0.94
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	60.15
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10N4O1

Molecular Weight

190.09

AlogP

0.94

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

60.15

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	175137-64-1
NORMAN SUSDAT
PubChem	2735244
ChemSpider	2016940.0

Resources

Reference

CAS NUMBER

175137-64-1

NORMAN SUSDAT

PubChem

2735244

ChemSpider

2016940.0

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

1-(4,7-DIMETHYLPYRAZOLO[5,1-C][1,2,4]TRIAZIN-3-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References