EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25TLU22Q8H
EPA CompTox	DTXSID5049021

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25TLU22Q8H

EPA CompTox

DTXSID5049021


InChI Key	MDLAAYDRRZXJIF-UHFFFAOYSA-N
Smiles	OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F
InChI	InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

InChI Key

MDLAAYDRRZXJIF-UHFFFAOYSA-N

Smiles

OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F

InChI

InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

Property Name	Value
Molecular Formula	C28H27Cl1F5N1O1
Molecular Weight	523.17
AlogP	7.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	23.47
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H27Cl1F5N1O1

Molecular Weight

523.17

AlogP

7.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

23.47

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	26864-56-2
NORMAN SUSDAT
FDA SRS	25TLU22Q8H
PubChem	33630
ChemSpider	31017.0

Resources

Reference

CAS NUMBER

26864-56-2

NORMAN SUSDAT

FDA SRS

25TLU22Q8H

PubChem

33630

ChemSpider

31017.0

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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