EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	53HYL452SB
EPA CompTox	DTXSID5058220

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

53HYL452SB

EPA CompTox

DTXSID5058220


InChI Key	WMLPCIHUFDKWJU-UHFFFAOYSA-N
Smiles	COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1
InChI	InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)

InChI Key

WMLPCIHUFDKWJU-UHFFFAOYSA-N

Smiles

COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1

InChI

InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)

Property Name	Value
Molecular Formula	C15H19N5O7S1
Molecular Weight	413.1
AlogP	0.05
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	157.58
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H19N5O7S1

Molecular Weight

413.1

AlogP

0.05

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

157.58

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94593-91-6
NORMAN SUSDAT
FDA SRS	53HYL452SB
PubChem	92420
ChemSpider	83438.0

Resources

Reference

CAS NUMBER

94593-91-6

NORMAN SUSDAT

FDA SRS

53HYL452SB

PubChem

92420

ChemSpider

83438.0

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

CINOSULFURON

Structure

Physicochemical Descriptors

Cross References