ContaminantDB: dl-Tartaric acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:03:34 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019372

Identification

Common Name

dl-Tartaric acid

Class

Small Molecule

Description

A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-Tartaric acid	ChEBI
(2R,3R)-Tartaric acid	ChEBI
(R,R)-Tartrate	ChEBI
2,3-Dihydroxysuccinic acid	ChEBI
L-Tartaric acid	ChEBI
Tartaric acid	ChEBI
(+)-Tartarate	Generator
(2R,3R)-Tartarate	Generator
(R,R)-Tartric acid	Generator
2,3-Dihydroxysuccinate	Generator
L-Tartarate	Generator
Tartarate	Generator
Meso-tartarate	Generator
2,3-Dihydroxybutanedioate	Generator
Calcium tartrate tetrahydrate	MeSH
Sodium potassium tartrate	MeSH
Tartaric acid, (r,s)-isomer	MeSH
Tartaric acid, (R-(r,r))-isomer	MeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r,r)-(+-)-isomer	MeSH
MN(III) tartrate	MeSH
Ammonium tartrate	MeSH
Tartaric acid, calcium salt, (R-r,r)-isomer	MeSH
Tartrate	MeSH
Sodium tartrate	MeSH
Tartaric acid, ((r,r)-(+-))-isomer	MeSH
Tartaric acid, (S-(r,r))-isomer	MeSH
Tartaric acid, monoammonium salt, (R-(r,r))-isomer	MeSH
(R,r)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium salt	MeSH
Aluminum tartrate	MeSH
Calcium tartrate	MeSH
Potassium tartrate	MeSH
Seignette salt	MeSH
Sodium ammonium tartrate	MeSH
Stannous tartrate	MeSH

Chemical Formula

C₄H₆O₆

Average Molecular Mass

150.087 g/mol

Monoisotopic Mass

150.016 g/mol

CAS Registry Number

133-37-9

IUPAC Name

2,3-dihydroxybutanedioic acid

Traditional Name

(.+-.)-tartaric acid

SMILES

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

InChI Identifier

InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

InChI Key

FEWJPZIEWOKRBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Sugar acid
Short-chain hydroxy acid
Beta-hydroxy acid
Fatty acid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetraric acid (CHEBI:15674 )

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	161 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.8	ChemAxon
logS	0.03	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.21 m³·mol⁻¹	ChemAxon
Polarizability	11.61 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9200000000-df0ce9fba754b55674b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-00di-8029100000-283552abf9161a349136	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 - LC-ESI-QTOF , negative	splash10-0002-5900000000-4c66eac9e5850c5fcbe4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0072-9600000000-17c4d1ba2b96cd7ef84c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0072-9600000000-f9fb12efb15f5ed29bce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0072-9600000000-4115648caec12719bc40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00du-9000000000-76ecadb353351b98d37d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-1900000000-81029c7f5a1a1f6c7eef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9500000000-0540950c816c3054bc75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a70-9100000000-ab88b0c77d915bdf94c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05bb-8900000000-6145a4d3d74ad91e7c08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9500000000-e810b360131a0cd0626c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-fd760c42934208e53eab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05o0-3900000000-e52d00e2e7427df264f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05p9-9300000000-1e180faafcb2fce14102	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9000000000-254ae2874ffc06d5337a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4s-4900000000-4b81a8a41abed679d134	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-b73e0df104053da76268	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-4d8ce26149e6d7a8763f	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-056r-9000000000-16517a02beb9427ceaff	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	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

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)

Not Available

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

HMDB0059916

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001206

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Tartaric_Acid

Chemspider ID

Not Available

ChEBI ID

15674

PubChem Compound ID

875

Kegg Compound ID

Not Available

YMDB ID

YMDB01788

ECMDB ID

ECMDB20172

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

dl-Tartaric acid (CHEM019372)

Structure for CHEM019372: dl-Tartaric acid