EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72EYQ9ABX2
EPA CompTox	DTXSID70437844

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72EYQ9ABX2

EPA CompTox

DTXSID70437844


InChI Key	QWKYIPKCLAUFCM-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)-n1c(=O)[nH]c(=O)n(C)c1=O
InChI	InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

InChI Key

QWKYIPKCLAUFCM-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

Property Name	Value
Molecular Formula	C18H14F3N3O5S1
Molecular Weight	441.06
AlogP	2.36
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	103.42
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H14F3N3O5S1

Molecular Weight

441.06

AlogP

2.36

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

103.42

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	69004-15-5
NORMAN SUSDAT
FDA SRS	72EYQ9ABX2
PubChem	10297065
ChemSpider	8472533.0

Resources

Reference

CAS NUMBER

69004-15-5

NORMAN SUSDAT

FDA SRS

72EYQ9ABX2

PubChem

10297065

ChemSpider

8472533.0

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 SULFOXIDE

Structure

Physicochemical Descriptors

Cross References