EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QVZ3IAR3JS
EPA CompTox	DTXSID90219063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QVZ3IAR3JS

EPA CompTox

DTXSID90219063


InChI Key	OCINXEZVIIVXFU-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1Oc1ccc(SC(F)(F)F)cc1)-n1c(=O)[nH]c(=O)n(C)c1=O
InChI	InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

InChI Key

OCINXEZVIIVXFU-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

Property Name	Value
Molecular Formula	C18H14F3N3O4S1
Molecular Weight	425.07
AlogP	3.35
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	86.35
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C18H14F3N3O4S1

Molecular Weight

425.07

AlogP

3.35

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

86.35

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	69004-03-1
NORMAN SUSDAT
FDA SRS	QVZ3IAR3JS
PubChem	68591
ChemSpider	61859.0

Resources

Reference

CAS NUMBER

69004-03-1

NORMAN SUSDAT

FDA SRS

QVZ3IAR3JS

PubChem

68591

ChemSpider

61859.0

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

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Structure

Physicochemical Descriptors

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