EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	698F069J44
EPA CompTox	DTXSID4034364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

698F069J44

EPA CompTox

DTXSID4034364


InChI Key	IOXAXYHXMLCCJJ-UHFFFAOYSA-N
Smiles	Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)C
InChI	InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)

InChI Key

IOXAXYHXMLCCJJ-UHFFFAOYSA-N

Smiles

Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)C

InChI

InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)

Property Name	Value
Molecular Formula	C17H18N4O6S1
Molecular Weight	406.09
AlogP	1.17
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	140.07
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C17H18N4O6S1

Molecular Weight

406.09

AlogP

1.17

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

140.07

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	144651-06-9
NORMAN SUSDAT
FDA SRS	698F069J44
PubChem	86443
ChemSpider	77958.0

Resources

Reference

CAS NUMBER

144651-06-9

NORMAN SUSDAT

FDA SRS

698F069J44

PubChem

86443

ChemSpider

77958.0

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

OXASULFURON

Structure

Physicochemical Descriptors

Cross References