EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8B3CE793E9
EPA CompTox	DTXSID50216038

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8B3CE793E9

EPA CompTox

DTXSID50216038


InChI Key	QVHIWXDSSWDUPR-UHFFFAOYSA-N
Smiles	OCCN1CCN(CCO)C1=S
InChI	InChI=1S/C7H14N2O2S/c10-5-3-8-1-2-9(4-6-11)7(8)12/h10-11H,1-6H2

InChI Key

QVHIWXDSSWDUPR-UHFFFAOYSA-N

Smiles

OCCN1CCN(CCO)C1=S

InChI

InChI=1S/C7H14N2O2S/c10-5-3-8-1-2-9(4-6-11)7(8)12/h10-11H,1-6H2

Property Name	Value
Molecular Formula	C7H14N2O2S1
Molecular Weight	190.08
AlogP	-1.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	46.94
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H14N2O2S1

Molecular Weight

190.08

AlogP

-1.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

46.94

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	65846-92-6
NORMAN SUSDAT
FDA SRS	8B3CE793E9
PubChem	72891
ChemSpider	65723.0

Resources

Reference

CAS NUMBER

65846-92-6

NORMAN SUSDAT

FDA SRS

8B3CE793E9

PubChem

72891

ChemSpider

65723.0

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

1,3-BIS(2-HYDROXYETHYL)IMIDAZOLIDINE-2-THIONE

Structure

Physicochemical Descriptors

Cross References