EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R533F643E8
EPA CompTox	DTXSID7037555

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R533F643E8

EPA CompTox

DTXSID7037555


InChI Key	INISTDXBRIBGOC-XMMISQBUSA-N
Smiles	CC(C)[C@H](C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2)Nc3ccc(cc3Cl)C(F)(F)F
InChI	InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1

InChI Key

INISTDXBRIBGOC-XMMISQBUSA-N

Smiles

CC(C)[C@H](C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2)Nc3ccc(cc3Cl)C(F)(F)F

InChI

InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1

Property Name	Value
Molecular Formula	C26H22ClF3N2O3
Molecular Weight	502.13
AlogP	7.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	71.35
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H22ClF3N2O3

Molecular Weight

502.13

AlogP

7.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

71.35

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	102851-06-9
NORMAN SUSDAT
FDA SRS	R533F643E8
PubChem	91768
ChemSpider	82865.0

Resources

Reference

CAS NUMBER

102851-06-9

NORMAN SUSDAT

FDA SRS

R533F643E8

PubChem

91768

ChemSpider

82865.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

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