EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30880958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30880958


InChI Key	YQTBVQGDWOBHRU-VWLOTQADSA-N
Smiles	[C@H](CCCC)(C(=O)NC1=CC=C(C(=C1)O)NC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F)OC2=CC=C(C=C2C(CC)(C)C)C(CC)(C)C
InChI	InChI=1S/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)/t25-/m0/s1

InChI Key

YQTBVQGDWOBHRU-VWLOTQADSA-N

Smiles

[C@H](CCCC)(C(=O)NC1=CC=C(C(=C1)O)NC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F)OC2=CC=C(C=C2C(CC)(C)C)C(CC)(C)C

InChI

InChI=1S/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)/t25-/m0/s1

Property Name	Value
Molecular Formula	C33H42F8N2O4
Molecular Weight	682.3
AlogP	10.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	16.0
Polar Surface Area	94.64
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C33H42F8N2O4

Molecular Weight

682.3

AlogP

10.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

16.0

Polar Surface Area

94.64

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	72494-14-5
NORMAN SUSDAT
PubChem	3085826
ChemSpider	2342607.0

Resources

Reference

CAS NUMBER

72494-14-5

NORMAN SUSDAT

PubChem

3085826

ChemSpider

2342607.0

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...

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Last update: Monday, 3 November 2025

2-(2,4-DI-TERT-PENTYLPHENOXY)-3'-HYDROXY-4'-[(5H-PERFLUOROVALERYL)AMINO]HEXANANILIDE

Structure

Physicochemical Descriptors

Cross References