EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8XYH0MIG48
EPA CompTox	DTXSID10177111

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8XYH0MIG48

EPA CompTox

DTXSID10177111


InChI Key	INDZTCRIYSRWOH-UHFFFAOYSA-N
Smiles	[I-].NC(=N)SCCCCCCCCCC=C.[H+]
InChI	InChI=1S/C12H24N2S/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2H,1,3-11H2,(H3,13,14)

InChI Key

INDZTCRIYSRWOH-UHFFFAOYSA-N

Smiles

[I-].NC(=N)SCCCCCCCCCC=C.[H+]

InChI

InChI=1S/C12H24N2S/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2H,1,3-11H2,(H3,13,14)

Property Name	Value
Molecular Formula	C12H24N2S1
Molecular Weight	228.17
AlogP	3.92
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	49.87
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H24N2S1

Molecular Weight

228.17

AlogP

3.92

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

49.87

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	22584-04-9
NORMAN SUSDAT
FDA SRS	8XYH0MIG48
PubChem	31429
ChemSpider	29159.0

Resources

Reference

CAS NUMBER

22584-04-9

NORMAN SUSDAT

FDA SRS

8XYH0MIG48

PubChem

31429

ChemSpider

29159.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ISOTHIURONIUM

Structure

Physicochemical Descriptors

Cross References