EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C54ZP2XRYX
EPA CompTox	DTXSID9034573

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C54ZP2XRYX

EPA CompTox

DTXSID9034573


InChI Key	ZINJLDJMHCUBIP-UHFFFAOYSA-N
Smiles	CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
InChI	InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

InChI Key

ZINJLDJMHCUBIP-UHFFFAOYSA-N

Smiles

CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1

InChI

InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

Property Name	Value
Molecular Formula	C15H18N6O6S1
Molecular Weight	410.1
AlogP	0.04
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	168.22
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H18N6O6S1

Molecular Weight

410.1

AlogP

0.04

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

168.22

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	97780-06-8
NORMAN SUSDAT
FDA SRS	C54ZP2XRYX
PubChem	91756
ChemSpider	82854.0

Resources

Reference

CAS NUMBER

97780-06-8

NORMAN SUSDAT

FDA SRS

C54ZP2XRYX

PubChem

91756

ChemSpider

82854.0

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

ETHAMETSULFURON-METHYL

Structure

Physicochemical Descriptors

Cross References