EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1024124

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1024124


InChI Key	AHTPATJNIAFOLR-UHFFFAOYSA-N
Smiles	COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChI	InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)

InChI Key

AHTPATJNIAFOLR-UHFFFAOYSA-N

Smiles

COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1

InChI

InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)

Property Name	Value
Molecular Formula	C12H13N5O6S2
Molecular Weight	387.03
AlogP	0.17
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	156.19
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C12H13N5O6S2

Molecular Weight

387.03

AlogP

0.17

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

156.19

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	79277-27-3
NORMAN SUSDAT
PubChem	73674
ChemSpider	66325.0

Resources

Reference

CAS NUMBER

79277-27-3

NORMAN SUSDAT

PubChem

73674

ChemSpider

66325.0

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...

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Last update: Monday, 3 November 2025

THIFENSULFURON METHYL

Structure

Physicochemical Descriptors

Cross References