EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HP7RFM9HGB
EPA CompTox	DTXSID80240861

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HP7RFM9HGB

EPA CompTox

DTXSID80240861


InChI Key	YCFURYOJKUTCOJ-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCCc1c(C)ncs1
InChI	InChI=1S/C11H17NO2S/c1-3-4-5-11(13)14-7-6-10-9(2)12-8-15-10/h8H,3-7H2,1-2H3

InChI Key

YCFURYOJKUTCOJ-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCCc1c(C)ncs1

InChI

InChI=1S/C11H17NO2S/c1-3-4-5-11(13)14-7-6-10-9(2)12-8-15-10/h8H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C11H17N1O2S1
Molecular Weight	227.1
AlogP	2.73
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	39.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H17N1O2S1

Molecular Weight

227.1

AlogP

2.73

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

39.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	94159-30-5
NORMAN SUSDAT
FDA SRS	HP7RFM9HGB
PubChem	3023837
ChemSpider	2289905.0

Resources

Reference

CAS NUMBER

94159-30-5

NORMAN SUSDAT

FDA SRS

HP7RFM9HGB

PubChem

3023837

ChemSpider

2289905.0

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-(4-METHYLTHIAZOL-5-YL)ETHYL VALERATE

Structure

Physicochemical Descriptors

Cross References