EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0G412821A8
EPA CompTox	DTXSID10203727

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0G412821A8

EPA CompTox

DTXSID10203727


InChI Key	ITBCJAOQRBZXQE-UHFFFAOYSA-N
Smiles	Fc1ccc(cc1)C(CCCN2CCN(CCNc3ccccc3)CC2)c4ccc(F)cc4
InChI	InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2

InChI Key

ITBCJAOQRBZXQE-UHFFFAOYSA-N

Smiles

Fc1ccc(cc1)C(CCCN2CCN(CCNc3ccccc3)CC2)c4ccc(F)cc4

InChI

InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2

Property Name	Value
Molecular Formula	C28H33F2N3
Molecular Weight	449.26
AlogP	5.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	18.51
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H33F2N3

Molecular Weight

449.26

AlogP

5.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

18.51

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	5522-39-4
NORMAN SUSDAT
FDA SRS	0G412821A8

Resources

Reference

CAS NUMBER

5522-39-4

NORMAN SUSDAT

FDA SRS

0G412821A8

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

DIFLUANAZINE

Structure

Physicochemical Descriptors

Cross References