EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9M5PMS64MZ
EPA CompTox	DTXSID20244020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9M5PMS64MZ

EPA CompTox

DTXSID20244020


InChI Key	RIUXZHMCCFLRBI-UHFFFAOYSA-N
Smiles	COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1
InChI	InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)

InChI Key

RIUXZHMCCFLRBI-UHFFFAOYSA-N

Smiles

COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1

InChI

InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)

Property Name	Value
Molecular Formula	C13H11Cl1N4O6S1
Molecular Weight	386.01
AlogP	1.36
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	151.07
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H11Cl1N4O6S1

Molecular Weight

386.01

AlogP

1.36

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

151.07

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	99283-00-8
NORMAN SUSDAT
FDA SRS	9M5PMS64MZ
PubChem	91762
ChemSpider	82860.0

Resources

Reference

CAS NUMBER

99283-00-8

NORMAN SUSDAT

FDA SRS

9M5PMS64MZ

PubChem

91762

ChemSpider

82860.0

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

CHLORIMURON

Structure

Physicochemical Descriptors

Cross References