EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K5Y0RVY12A
EPA CompTox	DTXSID20146494

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K5Y0RVY12A

EPA CompTox

DTXSID20146494


InChI Key	INJPEINGXBVKEB-RTBURBONSA-N
Smiles	Fc1ccc2S[C@H](Cn3ccnc3)[C@H](OCc4c(F)cccc4F)c2c1
InChI	InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1

InChI Key

INJPEINGXBVKEB-RTBURBONSA-N

Smiles

Fc1ccc2S[C@H](Cn3ccnc3)[C@H](OCc4c(F)cccc4F)c2c1

InChI

InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1

Property Name	Value
Molecular Formula	C19H15F3N2O1S1
Molecular Weight	376.09
AlogP	4.73
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	27.05
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H15F3N2O1S1

Molecular Weight

376.09

AlogP

4.73

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

27.05

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	104456-79-3
NORMAN SUSDAT
FDA SRS	K5Y0RVY12A

Resources

Reference

CAS NUMBER

104456-79-3

NORMAN SUSDAT

FDA SRS

K5Y0RVY12A

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CISCONAZOLE

Structure

Physicochemical Descriptors

Cross References