EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W333Y9BQ8L
EPA CompTox	DTXSID40182975

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W333Y9BQ8L

EPA CompTox

DTXSID40182975


InChI Key	MFRJPLQSIRTHSZ-UHFFFAOYSA-N
Smiles	CCSCCn1c(C)ncc1[N+](=O)[O-]
InChI	InChI=1S/C8H13N3O2S/c1-3-14-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

InChI Key

MFRJPLQSIRTHSZ-UHFFFAOYSA-N

Smiles

CCSCCn1c(C)ncc1[N+](=O)[O-]

InChI

InChI=1S/C8H13N3O2S/c1-3-14-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C8H13N3O2S1
Molecular Weight	215.07
AlogP	1.85
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	60.96
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H13N3O2S1

Molecular Weight

215.07

AlogP

1.85

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

60.96

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	28795-33-7
NORMAN SUSDAT
FDA SRS	W333Y9BQ8L
PubChem	120052
ChemSpider	107175.0

Resources

Reference

CAS NUMBER

28795-33-7

NORMAN SUSDAT

FDA SRS

W333Y9BQ8L

PubChem

120052

ChemSpider

107175.0

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-(2-(ETHYLTHIO)ETHYL)-2-METHYL-5-NITRO-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References