EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20561002

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20561002


InChI Key	OLALBODTPKELPY-UHFFFAOYSA-N
Smiles	O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(C(F)(F)C(F)(F)F)F)F
InChI	InChI=1S/C9HF17O/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1H

InChI Key

OLALBODTPKELPY-UHFFFAOYSA-N

Smiles

O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(C(F)(F)C(F)(F)F)F)F

InChI

InChI=1S/C9HF17O/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1H

Property Name	Value
Molecular Formula	C9H1F17O1
Molecular Weight	447.98
AlogP	5.19
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	17.07
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C9H1F17O1

Molecular Weight

447.98

AlogP

5.19

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

17.07

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	63967-40-8
NORMAN SUSDAT
PubChem	14496000
ChemSpider	57506131.0

Resources

Reference

CAS NUMBER

63967-40-8

NORMAN SUSDAT

PubChem

14496000

ChemSpider

57506131.0

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

(PERFLUOROOCTANE)-1-CARBALDEHYDLE

Structure

Physicochemical Descriptors

Cross References