EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MGL96DJ4JL
EPA CompTox	DTXSID7066562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MGL96DJ4JL

EPA CompTox

DTXSID7066562


InChI Key	DYWNRVWOUASMDT-UHFFFAOYSA-N
Smiles	Cc1cccc2c1nc(NN)s2
InChI	InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11)

InChI Key

DYWNRVWOUASMDT-UHFFFAOYSA-N

Smiles

Cc1cccc2c1nc(NN)s2

InChI

InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H9N3S1
Molecular Weight	179.05
AlogP	1.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	50.94
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N3S1

Molecular Weight

179.05

AlogP

1.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

50.94

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	20174-68-9
NORMAN SUSDAT
FDA SRS	MGL96DJ4JL
PubChem	88394
ChemSpider	79748.0

Resources

Reference

CAS NUMBER

20174-68-9

NORMAN SUSDAT

FDA SRS

MGL96DJ4JL

PubChem

88394

ChemSpider

79748.0

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...

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Last update: Monday, 3 November 2025

2(3H)-BENZOTHIAZOLONE, 4-METHYL-, HYDRAZONE

Structure

Physicochemical Descriptors

Cross References