EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50375114

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50375114


InChI Key	GDQLSTSWOFAQNO-UHFFFAOYSA-N
Smiles	OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)

InChI Key

GDQLSTSWOFAQNO-UHFFFAOYSA-N

Smiles

OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)

Property Name	Value
Molecular Formula	C10H1F19O5
Molecular Weight	561.95
AlogP	5.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	64.99
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C10H1F19O5

Molecular Weight

561.95

AlogP

5.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

64.99

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	330562-41-9
NORMAN SUSDAT
PubChem	2760333
ChemSpider	2041076.0

Resources

Reference

CAS NUMBER

330562-41-9

NORMAN SUSDAT

PubChem

2760333

ChemSpider

2041076.0

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

PERFLUORO-3,6,9-TRIOXATRIDECANOIC ACID

Structure

Physicochemical Descriptors

Cross References