EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B00AW0IM5Q
EPA CompTox	DTXSID0023955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B00AW0IM5Q

EPA CompTox

DTXSID0023955


InChI Key	NSWAMPCUPHPTTC-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC
InChI	InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

InChI Key

NSWAMPCUPHPTTC-UHFFFAOYSA-N

Smiles

CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC

InChI

InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

Property Name	Value
Molecular Formula	C15H15Cl1N4O6S1
Molecular Weight	414.04
AlogP	1.84
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	140.07
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C15H15Cl1N4O6S1

Molecular Weight

414.04

AlogP

1.84

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

140.07

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	90982-32-4
NORMAN SUSDAT
FDA SRS	B00AW0IM5Q
PubChem	56160
ChemSpider	50690.0

Resources

Reference

CAS NUMBER

90982-32-4

NORMAN SUSDAT

FDA SRS

B00AW0IM5Q

PubChem

56160

ChemSpider

50690.0

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-ETHYL

Structure

Physicochemical Descriptors

Cross References