EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9H7992E7HJ
EPA CompTox	DTXSID00202724

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9H7992E7HJ

EPA CompTox

DTXSID00202724


InChI Key	OMIHQJBWAPWLBO-UHFFFAOYSA-N
Smiles	COc1cc2c(sc(N)n2)cc1
InChI	InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)

InChI Key

OMIHQJBWAPWLBO-UHFFFAOYSA-N

Smiles

COc1cc2c(sc(N)n2)cc1

InChI

InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/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	54346-87-1
NORMAN SUSDAT
FDA SRS	9H7992E7HJ
PubChem	41055
ChemSpider	37475.0

Resources

Reference

CAS NUMBER

54346-87-1

NORMAN SUSDAT

FDA SRS

9H7992E7HJ

PubChem

41055

ChemSpider

37475.0

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

5-METHOXY-2-BENZOTHIAZOLAMINE

Structure

Physicochemical Descriptors

Cross References