EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83N680M457
EPA CompTox	DTXSID00868642

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83N680M457

EPA CompTox

DTXSID00868642


InChI Key	KVMCEGAWQYTFKC-UHFFFAOYSA-N
Smiles	Nc1c(snc1c2cccc(c2)C(F)(F)F)C(O)=O
InChI	InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4H,15H2,(H,17,18)

InChI Key

KVMCEGAWQYTFKC-UHFFFAOYSA-N

Smiles

Nc1c(snc1c2cccc(c2)C(F)(F)F)C(O)=O

InChI

InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4H,15H2,(H,17,18)

Property Name	Value
Molecular Formula	C11H7F3N2O2S1
Molecular Weight	288.02
AlogP	3.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	76.21
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H7F3N2O2S1

Molecular Weight

288.02

AlogP

3.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

76.21

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	82114-19-0
NORMAN SUSDAT
FDA SRS	83N680M457

Resources

Reference

CAS NUMBER

82114-19-0

NORMAN SUSDAT

FDA SRS

83N680M457

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

AMFLUTIZOLE

Structure

Physicochemical Descriptors

Cross References