EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8M3AR1XD9I
EPA CompTox	DTXSID0042161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8M3AR1XD9I

EPA CompTox

DTXSID0042161


InChI Key	BOTUVXISJHKZKJ-UHFFFAOYSA-N
Smiles	CNC(=O)OC1=C2C=CSC2=CC=C1;CNC(=O)Oc1cccc2sccc12
InChI	InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)

InChI Key

BOTUVXISJHKZKJ-UHFFFAOYSA-N

Smiles

CNC(=O)OC1=C2C=CSC2=CC=C1;CNC(=O)Oc1cccc2sccc12

InChI

InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H9N1O2S1
Molecular Weight	207.04
AlogP	2.82
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.82
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9N1O2S1

Molecular Weight

207.04

AlogP

2.82

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.82

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1079-33-0
NORMAN SUSDAT
FDA SRS	8M3AR1XD9I

Resources

Reference

CAS NUMBER

1079-33-0

NORMAN SUSDAT

FDA SRS

8M3AR1XD9I

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

MOBAM

Structure

Physicochemical Descriptors

Cross References