EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2G9B203G2P
EPA CompTox	DTXSID1058187

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2G9B203G2P

EPA CompTox

DTXSID1058187


InChI Key	UWHURBUBIHUHSU-UHFFFAOYSA-N
Smiles	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1
InChI	InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)

InChI Key

UWHURBUBIHUHSU-UHFFFAOYSA-N

Smiles

COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1

InChI

InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)

Property Name	Value
Molecular Formula	C13H13N5O6S1
Molecular Weight	367.06
AlogP	0.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	167.19
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H13N5O6S1

Molecular Weight

367.06

AlogP

0.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

167.19

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	79510-48-8
NORMAN SUSDAT
FDA SRS	2G9B203G2P
PubChem	91730
ChemSpider	82830.0

Resources

Reference

CAS NUMBER

79510-48-8

NORMAN SUSDAT

FDA SRS

2G9B203G2P

PubChem

91730

ChemSpider

82830.0

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

METSULFURON

Structure

Physicochemical Descriptors

Cross References