EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90181998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90181998


InChI Key	MOUDFVMYURTYQA-UHFFFAOYSA-N
Smiles	OCCN(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C14H14F17NO2/c15-7(16,1-2-32(3-5-33)4-6-34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h33-34H,1-6H2

InChI Key

MOUDFVMYURTYQA-UHFFFAOYSA-N

Smiles

OCCN(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C14H14F17NO2/c15-7(16,1-2-32(3-5-33)4-6-34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h33-34H,1-6H2

Property Name	Value
Molecular Formula	C14H14F17N1O2
Molecular Weight	551.08
AlogP	4.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	43.7
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C14H14F17N1O2

Molecular Weight

551.08

AlogP

4.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

43.7

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	27607-36-9
NORMAN SUSDAT
PubChem	119675
ChemSpider	106852.0

Resources

Reference

CAS NUMBER

27607-36-9

NORMAN SUSDAT

PubChem

119675

ChemSpider

106852.0

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'-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)IMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References