EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W1CP17GD87
EPA CompTox	DTXSID9034650

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W1CP17GD87

EPA CompTox

DTXSID9034650


InChI Key	FMGZEUWROYGLAY-UHFFFAOYSA-N
Smiles	COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChI	InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

InChI Key

FMGZEUWROYGLAY-UHFFFAOYSA-N

Smiles

COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

InChI

InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

Property Name	Value
Molecular Formula	C13H15Cl1N6O7S1
Molecular Weight	434.04
AlogP	0.19
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	167.12
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C13H15Cl1N6O7S1

Molecular Weight

434.04

AlogP

0.19

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

167.12

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	100784-20-1
NORMAN SUSDAT
FDA SRS	W1CP17GD87
PubChem	91763
ChemSpider	82861.0

Resources

Reference

CAS NUMBER

100784-20-1

NORMAN SUSDAT

FDA SRS

W1CP17GD87

PubChem

91763

ChemSpider

82861.0

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

HALOSULFURON-METHYL

Structure

Physicochemical Descriptors

Cross References