EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D7KM923JRE
EPA CompTox	DTXSID60438406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D7KM923JRE

EPA CompTox

DTXSID60438406


InChI Key	ZEIHWBIRYIXBSV-UHFFFAOYSA-N
Smiles	CS(=O)(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
InChI	InChI=1S/C14H9Cl3N2O3S/c1-23(20,21)14-18-9-5-8(16)12(6-10(9)19-14)22-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)

InChI Key

ZEIHWBIRYIXBSV-UHFFFAOYSA-N

Smiles

CS(=O)(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl

InChI

InChI=1S/C14H9Cl3N2O3S/c1-23(20,21)14-18-9-5-8(16)12(6-10(9)19-14)22-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C14H9Cl3N2O3S1
Molecular Weight	389.94
AlogP	4.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	72.05
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H9Cl3N2O3S1

Molecular Weight

389.94

AlogP

4.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

72.05

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	106791-37-1
NORMAN SUSDAT
FDA SRS	D7KM923JRE
PubChem	10340439
ChemSpider	8515898.0

Resources

Reference

CAS NUMBER

106791-37-1

NORMAN SUSDAT

FDA SRS

D7KM923JRE

PubChem

10340439

ChemSpider

8515898.0

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

TRICLABENDAZOLE SULFONE

Structure

Physicochemical Descriptors

Cross References