EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E7JB53S9QE
EPA CompTox	DTXSID6057794

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E7JB53S9QE

EPA CompTox

DTXSID6057794


InChI Key	NTACMHVXGGGRQU-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=O)c1csc(NC=O)n1
InChI	InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)

InChI Key

NTACMHVXGGGRQU-UHFFFAOYSA-N

Smiles

CCOC(=O)C(=O)c1csc(NC=O)n1

InChI

InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)

Property Name	Value
Molecular Formula	C8H8N2O4S1
Molecular Weight	228.02
AlogP	1.11
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	88.85
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H8N2O4S1

Molecular Weight

228.02

AlogP

1.11

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

88.85

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	64987-03-7
NORMAN SUSDAT
FDA SRS	E7JB53S9QE
PubChem	2733245
ChemSpider	2015048.0

Resources

Reference

CAS NUMBER

64987-03-7

NORMAN SUSDAT

FDA SRS

E7JB53S9QE

PubChem

2733245

ChemSpider

2015048.0

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-FORMAMIDO-1,3-THIAZOL-4-YL)GLYOXYLATE

Structure

Physicochemical Descriptors

Cross References