Tridecanedioic acid (CED0020753)

Record Information

Version

1.0

Creation Date

2016-05-22 03:33:17 UTC

Update Date

2026-04-17 17:21:57 UTC

Accession Number

CHEM016475

Identification

Common Name

Tridecanedioic acid

Class

Small Molecule

Description

Tridecanedioic acid is an organic compound with the chemical formula $\text{C}_{13}\text{H}_{24}\text{O}_4$ and an average molecular weight of 244.33 g/mol. Tridecanedioic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This substance is found in or released from 13 recorded sources across several categories. Within household cleaning and consumer products, it is associated with soap detergents, bleaching agents, and perfumes within detergents and soaps. In the realm of food, food processing and cookware, it is linked to food preservation, processing meats, and fermentation processes for beer. Additionally, it is found in drinking water and water supply. Industrial and commercial sources include ladders from the building and construction sector, as well as various electrical and electronic equipment, specifically electrodes, hybrid capacitors, coils, antennas, and conductive bodies characterized by the conductive materials. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,13-Tridecanedioic acid	ChEBI
Brassilic acid	ChEBI
Brassylic acid	ChEBI
Undecane-1,11-dicarboxylic acid	ChEBI
1,13-Tridecanedioate	Generator
Brassilate	Generator
Brassylate	Generator
Undecane-1,11-dicarboxylate	Generator
1,11-Undecanedicarboxylate	Generator
Tridecanedioate	HMDB
Tridecanedioic acid	HMDB, MeSH
Tridecanedioic acid, monosodium salt	MeSH, HMDB
Tridecanedioic acid, disodium salt	MeSH, HMDB
1,11-Undecanedicarboxylic acid	ChEBI

Chemical Formula

C₁₃H₂₄O₄

Average Molecular Mass

244.327 g/mol

Monoisotopic Mass

244.167 g/mol

CAS Registry Number

505-52-2

IUPAC Name

tridecanedioic acid

Traditional Name

brassylic acid

SMILES

OC(=O)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)

InChI Key

DXNCZXXFRKPEPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,omega-dicarboxylic acid (CHEBI:73718 )
Dicarboxylic acids (LMFA01170014 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	64.95 m³·mol⁻¹	ChemAxon
Polarizability	28.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-2900000000-ba32d0b598649fa5eb94	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00dr-9781000000-c446656e5a369142c273	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-38331eb24eac374bd304	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0089-4980000000-e0f9e32666a9f5b5a8fa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-9030000000-92bad89a65219dbca8d7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-003r-0950000000-648f456d7f9ab1c4b2d9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-003r-0890000000-bdc310014be796744f20	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-17149e612e4f8c3b7d1d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004l-0290000000-27e59d2b5c9e8c3a3c58	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-003r-1930000000-3d4c069850987eb705a6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-003r-0950000000-ad8593ff000859ee8d39	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-0190000000-0865b1cbfaacde80a7f4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-1950000000-c4a145d160c79293a214	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gyd-8900000000-36587d28463ba68e2815	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0190000000-842c43a7d04e763b93e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-0390000000-decb9669e3c353a66b63	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9310000000-1a556ecc322f9074dc77	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-1690000000-bdbdb9d50f80993cb10a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05s1-9420000000-8a8fd8287d51c96e45d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-9100000000-cf4f89db69167645b2c5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-9627393074d8fc5d6478	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1190000000-b5589ce36ff34845ec1f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-9820000000-45f94722fd7aa44d77cc	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, H₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, H₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5505.0	Log mg/kg	[3100:9800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference
Zellweger syndrome	elevated_in_blood_in	Not Available	PMC8565621

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
233	Brushes	Personal care & cosmetics	Not Available
498	Ladders	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
656	Snap Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	0.155698
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	2.10193
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	3.42537
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	2.17978
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	2.17978
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	5.0602
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	4.67095
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	2.17978
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	0.155698
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	7.62922
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Fatty acid-binding protein, heart	P05413	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	2.33548
Click to view 3D structure	Fatty acid-binding protein 5	Q01469	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	66.2497
Click to view 3D structure	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	3.97031
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	3.42537