EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8UFI7XI7R
EPA CompTox	DTXSID60868446

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8UFI7XI7R

EPA CompTox

DTXSID60868446


InChI Key	RSXGUJLKWYUPMC-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(=C(C1c3ccccc3C(F)(F)F)C(=O)OCC)C
InChI	InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3

InChI Key

RSXGUJLKWYUPMC-UHFFFAOYSA-N

Smiles

CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(=C(C1c3ccccc3C(F)(F)F)C(=O)OCC)C

InChI

InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3

Property Name	Value
Molecular Formula	C26H33F3N2O5
Molecular Weight	510.23
AlogP	4.11
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	68.31
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H33F3N2O5

Molecular Weight

510.23

AlogP

4.11

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

68.31

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	77590-96-6
NORMAN SUSDAT
FDA SRS	Z8UFI7XI7R

Resources

Reference

CAS NUMBER

77590-96-6

NORMAN SUSDAT

FDA SRS

Z8UFI7XI7R

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

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Structure

Physicochemical Descriptors

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