ContaminantDB: 1,2,3-Propanetricarboxylic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:54:18 UTC

Update Date

2016-11-09 01:17:35 UTC

Accession Number

CHEM022805

Identification

Common Name

1,2,3-Propanetricarboxylic acid

Class

Small Molecule

Description

A tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carboxyglutaric acid	ChEBI
3-Carboxypentanedioic acid	ChEBI
beta-Carboxyglutaric acid	ChEBI
Carballylic acid	ChEBI
Carboxymethylsuccinic acid	ChEBI
Tricarballylate	Kegg
3-Carboxyglutarate	Generator
3-Carboxypentanedioate	Generator
b-Carboxyglutarate	Generator
b-Carboxyglutaric acid	Generator
beta-Carboxyglutarate	Generator
Β-carboxyglutarate	Generator
Β-carboxyglutaric acid	Generator
Carballylate	Generator
Carboxymethylsuccinate	Generator
Tricarballylic acid	Generator
1,2,3-Propanetricarboxylate	Generator
1,2,3-Tripropanetricarboxylic acid	HMDB
Propane 1,2,3-tricarboxylic acid	HMDB
Tricarballylic acid, trisodium salt	MeSH, HMDB
Propane-1,2,3-tricarboxylate	MeSH, HMDB
Tricarballylic acid, sodium salt	MeSH, HMDB
1,2,3-Propanetricarboxylic acid	ChEBI

Chemical Formula

C₆H₈O₆

Average Molecular Mass

176.124 g/mol

Monoisotopic Mass

176.032 g/mol

CAS Registry Number

99-14-9

IUPAC Name

propane-1,2,3-tricarboxylic acid

Traditional Name

tricarballylic acid

SMILES

OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

KQTIIICEAUMSDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:45969 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	37.8 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.73	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	34.38 m³·mol⁻¹	ChemAxon
Polarizability	14.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-001i-5900000000-71d0f07709d92d993b77	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00b9-9154000000-a5760521d0e943c5a188	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-09ae1148bf0e5924cd86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9100000000-222cb35a32f888421db7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-89281ca5096f1def31a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004r-9500000000-2be0c267efe352a03236	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-002r-6900000000-07615c72f45a8c1af8f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-3900000000-30c6cb52a165f67adc79	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000i-6900000000-b5059f3f2bed0f835b21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-057i-0900000000-ca7860b303dcd2f2c2e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00m0-4900000000-096c308c50609212658c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9200000000-504813f916f35f099fd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-1900000000-75e14da97e618b8087db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0040-3900000000-74e5a6e0a0b40c87e001	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-62af859e2a81f90f8b55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9100000000-2d50b55dedd12855fe01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9300000000-9771ed0fd1268ec64531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-bd85aa22caa1da35ab86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06r6-0900000000-5a19b6ded794c8ac5a9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-029i-5900000000-f9d16e54ccf2b042be60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-9000000000-15c9b1294cfa6364b10b	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01p6-9200000000-49fb526d0b36a4723f55	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum