EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	684933R4SK
EPA CompTox	DTXSID90434719

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

684933R4SK

EPA CompTox

DTXSID90434719


InChI Key	KPLFPLUCFPRUHU-UHFFFAOYSA-N
Smiles	CC(c1nc[n+]([O-])cc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChI	InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3

InChI Key

KPLFPLUCFPRUHU-UHFFFAOYSA-N

Smiles

CC(c1nc[n+]([O-])cc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F

InChI

InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3

Property Name	Value
Molecular Formula	C16H14F3N5O2
Molecular Weight	365.11
AlogP	1.42
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	90.77
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H14F3N5O2

Molecular Weight

365.11

AlogP

1.42

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

90.77

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	618109-05-0
NORMAN SUSDAT
FDA SRS	684933R4SK
PubChem	75086480
ChemSpider	22547350.0

Resources

Reference

CAS NUMBER

618109-05-0

NORMAN SUSDAT

FDA SRS

684933R4SK

PubChem

75086480

ChemSpider

22547350.0

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

VORICONAZOLE N-OXIDE

Structure

Physicochemical Descriptors

Cross References