EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R12OZ3O07F
EPA CompTox	DTXSID80199481

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R12OZ3O07F

EPA CompTox

DTXSID80199481


InChI Key	KJVQYDYPDFFJMP-UHFFFAOYSA-N
Smiles	Cc1csc(n1)NS(=O)(=O)c2ccc(cc2)N
InChI	InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

InChI Key

KJVQYDYPDFFJMP-UHFFFAOYSA-N

Smiles

Cc1csc(n1)NS(=O)(=O)c2ccc(cc2)N

InChI

InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H11N3O2S2
Molecular Weight	269.03
AlogP	1.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	85.08
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H11N3O2S2

Molecular Weight

269.03

AlogP

1.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

85.08

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	515-59-3
NORMAN SUSDAT
FDA SRS	R12OZ3O07F
PubChem	68194
ChemSpider	61501.0

Resources

Reference

CAS NUMBER

515-59-3

NORMAN SUSDAT

FDA SRS

R12OZ3O07F

PubChem

68194

ChemSpider

61501.0

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

SULFAMETHYLTHIAZOLE

Structure

Physicochemical Descriptors

Cross References