ContaminantDB: Perfluorodecanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (5)XML

Record Information

Version

1.0

Creation Date

2014-08-29 04:48:57 UTC

Update Date

2026-04-17 16:51:20 UTC

Accession Number

CHEM002959

Identification

Common Name

Perfluorodecanoic acid

Class

Small Molecule

Description

Perfluorodecanoic acid (PFDA) is a perfluoroalkyl acid (PFAA). PFAAs have been frequently detected in both the environment and in plants fish and animals. It is a breakdown product of stain- and grease-proof coatings on food packaging, couches, carpets. Like many PFAAs, it is persistent and bioaccumulative. PFAAs are thought to be endocrine disruptors. Many are known toxicants and carcinogens. PFAAs have been used in the manufacture of such prominent consumer goods as Teflon and Gore-Tex.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Food Toxin
Organic Compound
Organofluoride
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoic acid	ChEBI
Ndfda	ChEBI
Nonadecafluoro-N-decanoic acid	ChEBI
Perfluoro-N-decanoic acid	ChEBI
PFDA	ChEBI
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoate	Generator
Nonadecafluoro-N-decanoate	Generator
Perfluoro-N-decanoate	Generator
Perfluorodecanoate	Generator

Chemical Formula

C₁₀HF₁₉O₂

Average Molecular Mass

514.083 g/mol

Monoisotopic Mass

513.967 g/mol

CAS Registry Number

335-76-2

IUPAC Name

nonadecafluorodecanoic acid

Traditional Name

perfluorodecanoic acid

SMILES

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

InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)

InChI Key

PCIUEQPBYFRTEM-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:35546 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cell junction
Cytosol
Endoplasmic reticulum
Membrane
Microsome
Mitochondrion
Peroxisome
Plasma Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Apoptosis	Not Available	map04210
Oxidative phosphorylation	Not Available	map00190
Metabolic Pathways	Not Available	Not Available
Fatty acid Metabolism	SMP00051	map00071

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	4.85	ALOGPS
logP	6.51	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-5.2	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	9	ChemAxon
Refractivity	51 m³·mol⁻¹	ChemAxon
Polarizability	22.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-0589400000-d92273bb96870b8c1655	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-014i-3398740000-1c33114c06be501093ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0000900000-e0a6aa84519c705530b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0090000000-3ef7f80e8b5f7bcb1552	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0000900000-8d027634fa7cf870ad8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0090000000-5b1b2bb210233a30f97c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014i-0260900000-a1b49344a19440758757	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000090000-b14c0030ac079c024731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000090000-28ebe600e516e138b4c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9800500000-5eccd1e1fdd44fe28cf3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0000590000-47c4bb12dfdba8789cee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-28f02f4d7a6ba7a00720	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0007910000-9cbd4aefc984d0eede14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000090000-53652027f513276ff138	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000090000-53652027f513276ff138	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xu-0003950000-4114156229e9220b802b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-cbfb6c611fe0c38a180c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-cbfb6c611fe0c38a180c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000090000-cbfb6c611fe0c38a180c	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00lr-5910000000-f6ec7212d822181b9a01	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0061738

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Perfluorodecanoic acid

Chemspider ID

Not Available

ChEBI ID

35546

PubChem Compound ID

9555

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24367824

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24582365

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24630253

Perfluorodecanoic acid (CHEM002959)

Structure for CHEM002959: Perfluorodecanoic acid