EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R959I3139C
EPA CompTox	DTXSID8041614

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R959I3139C

EPA CompTox

DTXSID8041614


InChI Key	MAHPNPYYQAIOJN-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)-c2nnn(C)n2)n1
InChI	InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)

InChI Key

MAHPNPYYQAIOJN-UHFFFAOYSA-N

Smiles

COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)-c2nnn(C)n2)n1

InChI

InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)

Property Name	Value
Molecular Formula	C13H16N10O5S1
Molecular Weight	424.1
AlogP	-1.06
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	184.42
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C13H16N10O5S1

Molecular Weight

424.1

AlogP

-1.06

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

184.42

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	120162-55-2
NORMAN SUSDAT
FDA SRS	R959I3139C
PubChem	86355
ChemSpider	77873.0

Resources

Reference

CAS NUMBER

120162-55-2

NORMAN SUSDAT

FDA SRS

R959I3139C

PubChem

86355

ChemSpider

77873.0

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

AZIMSULFURON

Structure

Physicochemical Descriptors

Cross References