EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	299LHF498M
EPA CompTox	DTXSID0024345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

299LHF498M

EPA CompTox

DTXSID0024345


InChI Key	XOPFESVZMSQIKC-UHFFFAOYSA-N
Smiles	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
InChI	InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)

InChI Key

XOPFESVZMSQIKC-UHFFFAOYSA-N

Smiles

COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1

InChI

InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)

Property Name	Value
Molecular Formula	C14H16Cl1N5O5S1
Molecular Weight	401.06
AlogP	0.94
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	139.12
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H16Cl1N5O5S1

Molecular Weight

401.06

AlogP

0.94

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

139.12

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	82097-50-5
NORMAN SUSDAT
FDA SRS	299LHF498M
PubChem	73282
ChemSpider	66025.0

Resources

Reference

CAS NUMBER

82097-50-5

NORMAN SUSDAT

FDA SRS

299LHF498M

PubChem

73282

ChemSpider

66025.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIASULFURON

Structure

Physicochemical Descriptors

Cross References