EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID8031865

Keyword(s):

Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID8031865


InChI Key	SNGREZUHAYWORS-UHFFFAOYSA-N
Smiles	OC(=O)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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

InChI Key

SNGREZUHAYWORS-UHFFFAOYSA-N

Smiles

OC(=O)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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

Property Name	Value
Molecular Formula	C8H1F15O2
Molecular Weight	413.97
AlogP	4.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	37.3
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C8H1F15O2

Molecular Weight

413.97

AlogP

4.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

37.3

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	335-67-1
NORMAN SUSDAT
PubChem	9554
ChemSpider	9180.0

Resources

Reference

CAS NUMBER

335-67-1

NORMAN SUSDAT

PubChem

9554

ChemSpider

9180.0

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

PERFLUOROOCTANOIC ACID (PFOA)

Structure

Physicochemical Descriptors

Cross References