EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ES7P65KBV3
EPA CompTox	DTXSID0057966

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ES7P65KBV3

EPA CompTox

DTXSID0057966


InChI Key	OFSLKOLYLQSJPB-UHFFFAOYSA-N
Smiles	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C3CC3)OC
InChI	InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)

InChI Key

OFSLKOLYLQSJPB-UHFFFAOYSA-N

Smiles

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C3CC3)OC

InChI

InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)

Property Name	Value
Molecular Formula	C17H19N5O6S1
Molecular Weight	421.11
AlogP	1.58
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	152.1
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H19N5O6S1

Molecular Weight

421.11

AlogP

1.58

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

152.1

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	136849-15-5
NORMAN SUSDAT
FDA SRS	ES7P65KBV3
PubChem	6451137
ChemSpider	4953619.0

Resources

Reference

CAS NUMBER

136849-15-5

NORMAN SUSDAT

FDA SRS

ES7P65KBV3

PubChem

6451137

ChemSpider

4953619.0

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

CYCLOSULFAMURON

Structure

Physicochemical Descriptors

Cross References