EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9ZE4QF28IN
EPA CompTox	DTXSID4042468

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9ZE4QF28IN

EPA CompTox

DTXSID4042468


InChI Key	FZSVSABTBYGOQH-XFFZJAGNSA-N
Smiles	CNC(=O)ON=C(CSC)C(C)(C)C
InChI	InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-

InChI Key

FZSVSABTBYGOQH-XFFZJAGNSA-N

Smiles

CNC(=O)ON=C(CSC)C(C)(C)C

InChI

InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-

Property Name	Value
Molecular Formula	C9H18N2O2S1
Molecular Weight	218.11
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.18
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H18N2O2S1

Molecular Weight

218.11

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

54.18

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	39196-18-4
NORMAN SUSDAT
FDA SRS	9ZE4QF28IN
PubChem	5364932
ChemSpider	4517040.0

Resources

Reference

CAS NUMBER

39196-18-4

NORMAN SUSDAT

FDA SRS

9ZE4QF28IN

PubChem

5364932

ChemSpider

4517040.0

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

THIOFANOX

Structure

Physicochemical Descriptors

Cross References