EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5607TV454J
EPA CompTox	DTXSID4058079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5607TV454J

EPA CompTox

DTXSID4058079


InChI Key	IZFZCMFMJKDHJZ-BANPTERESA-N
Smiles	FC(F)(F)/N=C/2S/C(=Nc1ccccc1)N(C2=N/C(F)(F)F)c3ccccc3
InChI	InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H/b24-15-,25-13+,26-14-

InChI Key

IZFZCMFMJKDHJZ-BANPTERESA-N

Smiles

FC(F)(F)/N=C/2S/C(=Nc1ccccc1)N(C2=N/C(F)(F)F)c3ccccc3

InChI

InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H/b24-15-,25-13+,26-14-

Property Name	Value
Molecular Formula	C17H10F6N4S1
Molecular Weight	416.05
AlogP	5.76
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	40.32
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C17H10F6N4S1

Molecular Weight

416.05

AlogP

5.76

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

40.32

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	37893-02-0
NORMAN SUSDAT
FDA SRS	5607TV454J
ChemSpider	4522525.0

Resources

Reference

CAS NUMBER

37893-02-0

NORMAN SUSDAT

FDA SRS

5607TV454J

ChemSpider

4522525.0

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, 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

FLUBENZIMINE

Structure

Physicochemical Descriptors

Cross References