EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JT2RK3ZS7Q
EPA CompTox	DTXSID10195850

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JT2RK3ZS7Q

EPA CompTox

DTXSID10195850


InChI Key	AVSQIANZTCVZNC-UHFFFAOYSA-N
Smiles	CCOC(=O)c1n[nH]nc1C
InChI	InChI=1S/C6H9N3O2/c1-3-11-6(10)5-4(2)7-9-8-5/h3H2,1-2H3,(H,7,8,9)

InChI Key

AVSQIANZTCVZNC-UHFFFAOYSA-N

Smiles

CCOC(=O)c1n[nH]nc1C

InChI

InChI=1S/C6H9N3O2/c1-3-11-6(10)5-4(2)7-9-8-5/h3H2,1-2H3,(H,7,8,9)

Property Name	Value
Molecular Formula	C6H9N3O2
Molecular Weight	155.07
AlogP	0.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	67.87
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H9N3O2

Molecular Weight

155.07

AlogP

0.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

67.87

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4343-73-1
NORMAN SUSDAT
FDA SRS	JT2RK3ZS7Q
PubChem	78046
ChemSpider	70425.0

Resources

Reference

CAS NUMBER

4343-73-1

NORMAN SUSDAT

FDA SRS

JT2RK3ZS7Q

PubChem

78046

ChemSpider

70425.0

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

ETHYL 5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References