EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00881154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00881154


InChI Key	CPUGKTXAIBCJQS-UHFFFAOYSA-N
Smiles	C(NCCCN(C)C)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3

InChI Key

CPUGKTXAIBCJQS-UHFFFAOYSA-N

Smiles

C(NCCCN(C)C)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C21H19F27N2O1
Molecular Weight	828.11
AlogP	8.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	35.5
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C21H19F27N2O1

Molecular Weight

828.11

AlogP

8.46

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

35.5

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	94159-82-7
NORMAN SUSDAT
PubChem	3023873
ChemSpider	2289934.0

Resources

Reference

CAS NUMBER

94159-82-7

NORMAN SUSDAT

PubChem

3023873

ChemSpider

2289934.0

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

1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-(3-(PERFLUORO-11-METHYLDODECYL))PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References