EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9YFG4WUJ1G
EPA CompTox	DTXSID90201443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9YFG4WUJ1G

EPA CompTox

DTXSID90201443


InChI Key	FAYAYUOZWYJNBD-UHFFFAOYSA-N
Smiles	Nc1cc2c(cc1)ncs2
InChI	InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2

InChI Key

FAYAYUOZWYJNBD-UHFFFAOYSA-N

Smiles

Nc1cc2c(cc1)ncs2

InChI

InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2

Property Name	Value
Molecular Formula	C7H6N2S1
Molecular Weight	150.03
AlogP	1.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	38.91
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6N2S1

Molecular Weight

150.03

AlogP

1.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

38.91

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	533-30-2
NORMAN SUSDAT
FDA SRS	9YFG4WUJ1G
PubChem	68288
ChemSpider	61585.0

Resources

Reference

CAS NUMBER

533-30-2

NORMAN SUSDAT

FDA SRS

9YFG4WUJ1G

PubChem

68288

ChemSpider

61585.0

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-AMINOBENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References