EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RGY7MF99YT
EPA CompTox	DTXSID50181999

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RGY7MF99YT

EPA CompTox

DTXSID50181999


InChI Key	AFNLZEWJLHEBLO-UHFFFAOYSA-N
Smiles	OCCNCCC(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/C12H10F17NO/c13-5(14,1-2-30-3-4-31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30-31H,1-4H2

InChI Key

AFNLZEWJLHEBLO-UHFFFAOYSA-N

Smiles

OCCNCCC(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/C12H10F17NO/c13-5(14,1-2-30-3-4-31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30-31H,1-4H2

Property Name	Value
Molecular Formula	C12H10F17N1O1
Molecular Weight	507.05
AlogP	4.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	32.26
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C12H10F17N1O1

Molecular Weight

507.05

AlogP

4.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

32.26

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	27607-42-7
NORMAN SUSDAT
FDA SRS	RGY7MF99YT
PubChem	119676
ChemSpider	106853.0

Resources

Reference

CAS NUMBER

27607-42-7

NORMAN SUSDAT

FDA SRS

RGY7MF99YT

PubChem

119676

ChemSpider

106853.0

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

2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)AMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References