EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60379486

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60379486


InChI Key	PMTXBVARJFBMAC-UHFFFAOYSA-N
Smiles	C1COC2=C(O1)C=C3C(=C2)NC(=S)N3
InChI	InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)

InChI Key

PMTXBVARJFBMAC-UHFFFAOYSA-N

Smiles

C1COC2=C(O1)C=C3C(=C2)NC(=S)N3

InChI

InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)

Property Name	Value
Molecular Formula	C9H8N2O2S1
Molecular Weight	208.03
AlogP	1.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	47.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H8N2O2S1

Molecular Weight

208.03

AlogP

1.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

47.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	81864-47-3
NORMAN SUSDAT
PubChem	2775269
ChemSpider	470418.0

Resources

Reference

CAS NUMBER

81864-47-3

NORMAN SUSDAT

PubChem

2775269

ChemSpider

470418.0

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

6,7-DIHYDRO-1H-[1,4]DIOXINO[2',3':4,5]BENZO[D]IMIDAZOLE-2-THIOL

Structure

Physicochemical Descriptors

Cross References