EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40881234

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40881234


InChI Key	GCGAKPKICKLLED-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)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C17H19F19N2O/c1-38(2)5-3-4-37-7-8(39)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,37,39H,3-7H2,1-2H3

InChI Key

GCGAKPKICKLLED-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)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C17H19F19N2O/c1-38(2)5-3-4-37-7-8(39)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,37,39H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C17H19F19N2O1
Molecular Weight	628.12
AlogP	5.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	35.5
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C17H19F19N2O1

Molecular Weight

628.12

AlogP

5.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

35.5

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	73353-26-1
NORMAN SUSDAT
PubChem	3018416
ChemSpider	2285955.0

Resources

Reference

CAS NUMBER

73353-26-1

NORMAN SUSDAT

PubChem

3018416

ChemSpider

2285955.0

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-7-METHYLOCTYL)PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References