EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R1O5RY2GKC
EPA CompTox	DTXSID1058185

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R1O5RY2GKC

EPA CompTox

DTXSID1058185


InChI Key	LOQQVLXUKHKNIA-UHFFFAOYSA-N
Smiles	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(O)=O)n1
InChI	InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)

InChI Key

LOQQVLXUKHKNIA-UHFFFAOYSA-N

Smiles

COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(O)=O)n1

InChI

InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)

Property Name	Value
Molecular Formula	C11H11N5O6S2
Molecular Weight	373.02
AlogP	0.09
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	167.19
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C11H11N5O6S2

Molecular Weight

373.02

AlogP

0.09

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

167.19

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	79277-67-1
NORMAN SUSDAT
FDA SRS	R1O5RY2GKC
PubChem	91729
ChemSpider	82829.0

Resources

Reference

CAS NUMBER

79277-67-1

NORMAN SUSDAT

FDA SRS

R1O5RY2GKC

PubChem

91729

ChemSpider

82829.0

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

THIFENSULFURON

Structure

Physicochemical Descriptors

Cross References