EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6YBU8Z59YS
EPA CompTox	DTXSID0024478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6YBU8Z59YS

EPA CompTox

DTXSID0024478


InChI Key	IODWHFFPQHUDAG-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1C)nc(N)s2
InChI	InChI=1S/C9H10N2S/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H2,10,11)

InChI Key

IODWHFFPQHUDAG-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1C)nc(N)s2

InChI

InChI=1S/C9H10N2S/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H2,10,11)

Property Name	Value
Molecular Formula	C9H10N2S1
Molecular Weight	178.06
AlogP	2.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	39.64
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10N2S1

Molecular Weight

178.06

AlogP

2.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

39.64

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	29927-08-0
NORMAN SUSDAT
FDA SRS	6YBU8Z59YS
PubChem	34757
ChemSpider	31984.0

Resources

Reference

CAS NUMBER

29927-08-0

NORMAN SUSDAT

FDA SRS

6YBU8Z59YS

PubChem

34757

ChemSpider

31984.0

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

2-AMINO-5,6-DIMETHYLBENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References