EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JLY5D60J1A
EPA CompTox	DTXSID0034936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JLY5D60J1A

EPA CompTox

DTXSID0034936


InChI Key	ZDXMLEQEMNLCQG-UHFFFAOYSA-N
Smiles	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChI	InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

InChI Key

ZDXMLEQEMNLCQG-UHFFFAOYSA-N

Smiles

COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1

InChI

InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

Property Name	Value
Molecular Formula	C15H16N4O5S1
Molecular Weight	364.08
AlogP	1.4
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	130.84
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H16N4O5S1

Molecular Weight

364.08

AlogP

1.4

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

130.84

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	74222-97-2
NORMAN SUSDAT
FDA SRS	JLY5D60J1A
PubChem	52997
ChemSpider	47881.0

Resources

Reference

CAS NUMBER

74222-97-2

NORMAN SUSDAT

FDA SRS

JLY5D60J1A

PubChem

52997

ChemSpider

47881.0

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

SULFOMETURON-METHYL

Structure

Physicochemical Descriptors

Cross References