ChemFOnt: Showing chemical card for Perfluorooctanoic acid (CFc000040100)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:23 UTC

Chemfont ID

CFc000040100

Molecule Identification

Common Name

Perfluorooctanoic acid

Definition

1548

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid	ChEBI
Pentadecafluoro-1-octanoic acid	ChEBI
Pentadecafluoro-N-octanoic acid	ChEBI
Perfluoro-N-octanoic acid	ChEBI
Perfluorocaprylic acid	ChEBI
Perfluoroheptanecarboxylic acid	ChEBI
Perfluorooctylcarboxylic acid	ChEBI
PFOA	ChEBI
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoate	Generator
Pentadecafluoro-1-octanoate	Generator
Pentadecafluoro-N-octanoate	Generator
Perfluoro-N-octanoate	Generator
Perfluorocaprylate	Generator
Perfluoroheptanecarboxylate	Generator
Perfluorooctylcarboxylate	Generator
Perfluorooctanoate	Generator
PFOA CPD	HMDB
Pentadecafluorooctanoic acid	HMDB
Perfluorinated octanoic acid	HMDB
Perfluorooctanoic acid, monopotassium salt	HMDB
Perfluorooctanoic acid, monosodium salt	HMDB
Perfluorooctanoic acid, anhydride	HMDB
Perfluorooctanoic acid, cobalt (2+) salt	HMDB
Perfluorooctanoic acid, monoammonium salt	HMDB
Perfluorooctanoic acid, monosilver (1+) salt	HMDB
Sodium perfluorooctanoate	HMDB
Ammonium perfluorooctanoate	HMDB
Perfluorooctanoic acid, cesium salt	HMDB
Perfluorooctanoic acid, chromium (3+) salt	HMDB
Perfluorooctanoyl chloride	HMDB
APFO	HMDB
Perfluorooctanoic acid, lithium salt	HMDB

Chemical Formula

C₈HF₁₅O₂

Average Molecular Weight

414.0684

Monoisotopic Molecular Weight

413.973702351

IUPAC Name

pentadecafluorooctanoic acid

Traditional Name

perfluorooctanoic acid

CAS Registry Number

335-67-1

SMILES

[H]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 Identifier

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluoroalkyl carboxylic acid and derivatives

Alternative Parents

Substituents

Perfluoroalkyl carboxylic acid or derivatives
Medium-chain fatty acid
Halogenated fatty acid
Fatty acyl
Fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organofluoride
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fluoroalkanoic acid (CHEBI:35549 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Membrane (HMDB: HMDB0059587)

Source

Exogenous

Exogenous (HMDB: HMDB0059587)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Perfluorooctanoic acid Exposure (MarkerDB: MDB00029822)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.29	ALOGPS
logP	5.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	41.66 m³·mol⁻¹	ChemAxon
Polarizability	18.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059587

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Perfluorooctanoic_acid

METLIN ID

Not Available

PubChem Compound

9554

PDB ID

Not Available

ChEBI ID

35549

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Perfluorooctanoic acid (CFc000040100)

MOL for CFc000040100 (Perfluorooctanoic acid)

3D MOL for CFc000040100 (Perfluorooctanoic acid)

3D SDF for CFc000040100 (Perfluorooctanoic acid)

3D-SDF for CFc000040100 (Perfluorooctanoic acid)

PDB for CFc000040100 (Perfluorooctanoic acid)

3D PDB for CFc000040100 (Perfluorooctanoic acid)

SMILES for CFc000040100 (Perfluorooctanoic acid)

INCHI for CFc000040100 (Perfluorooctanoic acid)

Structure for CFc000040100 (Perfluorooctanoic acid)

3D Structure for CFc000040100 (Perfluorooctanoic acid)