EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JPW84AS66U
EPA CompTox	DTXSID7048958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JPW84AS66U

EPA CompTox

DTXSID7048958


InChI Key	VBUNOIXRZNJNAD-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)-n1c(=O)[nH]c(=O)n(C)c1=O
InChI	InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

InChI Key

VBUNOIXRZNJNAD-UHFFFAOYSA-N

Smiles

Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)-n1c(=O)[nH]c(=O)n(C)c1=O

InChI

InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

Property Name	Value
Molecular Formula	C18H14F3N3O6S1
Molecular Weight	457.06
AlogP	2.03
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	120.49
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H14F3N3O6S1

Molecular Weight

457.06

AlogP

2.03

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

120.49

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	69004-04-2
NORMAN SUSDAT
FDA SRS	JPW84AS66U
PubChem	3050408
ChemSpider	2312474.0

Resources

Reference

CAS NUMBER

69004-04-2

NORMAN SUSDAT

FDA SRS

JPW84AS66U

PubChem

3050408

ChemSpider

2312474.0

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

TOLTRAZURIL SULFONE

Structure

Physicochemical Descriptors

Cross References