EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240243


InChI Key	HEVNJCHQOIKSBD-UHFFFAOYSA-N
Smiles	CCC(=O)OCCc1c(C)scn1
InChI	InChI=1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)13-6-10-8/h6H,3-5H2,1-2H3

InChI Key

HEVNJCHQOIKSBD-UHFFFAOYSA-N

Smiles

CCC(=O)OCCc1c(C)scn1

InChI

InChI=1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)13-6-10-8/h6H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N1O2S1
Molecular Weight	199.07
AlogP	1.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	39.19
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H13N1O2S1

Molecular Weight

199.07

AlogP

1.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

39.19

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94021-43-9
NORMAN SUSDAT
PubChem	3023274
ChemSpider	2289530.0

Resources

Reference

CAS NUMBER

94021-43-9

NORMAN SUSDAT

PubChem

3023274

ChemSpider

2289530.0

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

2-(5-METHYLTHIAZOL-4-YL)ETHYL PROPIONATE

Structure

Physicochemical Descriptors

Cross References