EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80228962

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80228962


InChI Key	HJCGGAYYNMECPO-UHFFFAOYSA-N
Smiles	Nc1cc2c(sc3=NCCn23)cc1
InChI	InChI=1S/C9H9N3S/c10-6-1-2-8-7(5-6)12-4-3-11-9(12)13-8/h1-2,5H,3-4,10H2

InChI Key

HJCGGAYYNMECPO-UHFFFAOYSA-N

Smiles

Nc1cc2c(sc3=NCCn23)cc1

InChI

InChI=1S/C9H9N3S/c10-6-1-2-8-7(5-6)12-4-3-11-9(12)13-8/h1-2,5H,3-4,10H2

Property Name	Value
Molecular Formula	C9H9N3S1
Molecular Weight	191.05
AlogP	1.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.62
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9N3S1

Molecular Weight

191.05

AlogP

1.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.62

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	78291-99-3
NORMAN SUSDAT
PubChem	658687
ChemSpider	572695.0

Resources

Reference

CAS NUMBER

78291-99-3

NORMAN SUSDAT

PubChem

658687

ChemSpider

572695.0

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

2,3-DIHYDROIMIDAZO(2,1-B)BENZOTHIAZOL-6-AMINE

Structure

Physicochemical Descriptors

Cross References