EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8V8Z8DGW4B
EPA CompTox	DTXSID20175860

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8V8Z8DGW4B

EPA CompTox

DTXSID20175860


InChI Key	VHIGDMHBSGYTSE-UHFFFAOYSA-N
Smiles	CCOC(=O)Nc1nnc(SC(=O)OCC)s1
InChI	InChI=1S/C8H11N3O4S2/c1-3-14-6(12)9-5-10-11-7(16-5)17-8(13)15-4-2/h3-4H2,1-2H3,(H,9,10,12)

InChI Key

VHIGDMHBSGYTSE-UHFFFAOYSA-N

Smiles

CCOC(=O)Nc1nnc(SC(=O)OCC)s1

InChI

InChI=1S/C8H11N3O4S2/c1-3-14-6(12)9-5-10-11-7(16-5)17-8(13)15-4-2/h3-4H2,1-2H3,(H,9,10,12)

Property Name	Value
Molecular Formula	C8H11N3O4S2
Molecular Weight	277.02
AlogP	1.78
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	93.64
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H11N3O4S2

Molecular Weight

277.02

AlogP

1.78

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

93.64

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	21521-73-3
NORMAN SUSDAT
FDA SRS	8V8Z8DGW4B
PubChem	88933
ChemSpider	80247.0

Resources

Reference

CAS NUMBER

21521-73-3

NORMAN SUSDAT

FDA SRS

8V8Z8DGW4B

PubChem

88933

ChemSpider

80247.0

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...

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Last update: Monday, 3 November 2025

S-(5-((ETHOXYCARBONYL)AMINO)-1,3,4-THIADIAZOL-2-YL) O-ETHYL THIOCARBONATE

Structure

Physicochemical Descriptors

Cross References