EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8WT2404H9X
EPA CompTox	DTXSID90217004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8WT2404H9X

EPA CompTox

DTXSID90217004


InChI Key	KVJRTFHEACOSSR-UHFFFAOYSA-N
Smiles	CCOC(=O)CC1=CSC2=NC(=NN12)C3=CC=CC=C3
InChI	InChI=1S/C14H13N3O2S/c1-2-19-12(18)8-11-9-20-14-15-13(16-17(11)14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3

InChI Key

KVJRTFHEACOSSR-UHFFFAOYSA-N

Smiles

CCOC(=O)CC1=CSC2=NC(=NN12)C3=CC=CC=C3

InChI

InChI=1S/C14H13N3O2S/c1-2-19-12(18)8-11-9-20-14-15-13(16-17(11)14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3

Property Name	Value
Molecular Formula	C14H13N3O2S1
Molecular Weight	287.07
AlogP	2.56
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	56.49
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H13N3O2S1

Molecular Weight

287.07

AlogP

2.56

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

56.49

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	66870-63-1
NORMAN SUSDAT
FDA SRS	8WT2404H9X
PubChem	327018
ChemSpider	289599.0

Resources

Reference

CAS NUMBER

66870-63-1

NORMAN SUSDAT

FDA SRS

8WT2404H9X

PubChem

327018

ChemSpider

289599.0

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 (2-PHENYL(1,3)THIAZOLO(3,2-B)(1,2,4)TRIAZOL-6-YL)ACETATE

Structure

Physicochemical Descriptors

Cross References