EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70192688

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70192688


InChI Key	HMYOSXCMLRLQFV-UHFFFAOYSA-N
Smiles	COc1c(Oc2nccs2)cccc1
InChI	InChI=1S/C10H9NO2S/c1-12-8-4-2-3-5-9(8)13-10-11-6-7-14-10/h2-7H,1H3

InChI Key

HMYOSXCMLRLQFV-UHFFFAOYSA-N

Smiles

COc1c(Oc2nccs2)cccc1

InChI

InChI=1S/C10H9NO2S/c1-12-8-4-2-3-5-9(8)13-10-11-6-7-14-10/h2-7H,1H3

Property Name	Value
Molecular Formula	C10H9N1O2S1
Molecular Weight	207.04
AlogP	2.94
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	31.35
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9N1O2S1

Molecular Weight

207.04

AlogP

2.94

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

31.35

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	39572-10-6
NORMAN SUSDAT
PubChem	3016092
ChemSpider	2284096.0

Resources

Reference

CAS NUMBER

39572-10-6

NORMAN SUSDAT

PubChem

3016092

ChemSpider

2284096.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(O-METHOXYPHENOXY)THIAZOLE

Structure

Physicochemical Descriptors

Cross References