EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LAT2842YVX
EPA CompTox	DTXSID9024485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LAT2842YVX

EPA CompTox

DTXSID9024485


InChI Key	KZHGPDSVHSDCMX-UHFFFAOYSA-N
Smiles	COc1cc2c(cc1)nc(N)s2
InChI	InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)

InChI Key

KZHGPDSVHSDCMX-UHFFFAOYSA-N

Smiles

COc1cc2c(cc1)nc(N)s2

InChI

InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)

Property Name	Value
Molecular Formula	C8H8N2O1S1
Molecular Weight	180.04
AlogP	1.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	48.87
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8N2O1S1

Molecular Weight

180.04

AlogP

1.72

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

48.87

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1747-60-0
NORMAN SUSDAT
FDA SRS	LAT2842YVX
PubChem	15630
ChemSpider	14869.0

Resources

Reference

CAS NUMBER

1747-60-0

NORMAN SUSDAT

FDA SRS

LAT2842YVX

PubChem

15630

ChemSpider

14869.0

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-6-METHOXYBENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References