ContaminantDB: Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)-

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:19:29 UTC

Update Date

2016-11-09 01:23:08 UTC

Accession Number

CHEM044513

Identification

Common Name

Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)-

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₀

Average Molecular Mass

418.354 g/mol

Monoisotopic Mass

418.090 g/mol

CAS Registry Number

191605-10-4

IUPAC Name

2,3-bis(4-methoxybenzoyloxy)butanedioic acid

Traditional Name

2,3-bis(4-methoxybenzoyloxy)butanedioic acid

SMILES

COC1=CC=C(C=C1)C(=O)OC(C(OC(=O)C1=CC=C(OC)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)

InChI Key

KWWCVCFQHGKOMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Carboxylic acid ester
Carboxylic acid
Ether
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.089 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.85	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	98.78 m³·mol⁻¹	ChemAxon
Polarizability	40.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0540900000-93363fae083e7ff62072	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ktr-0970300000-913bd2d1f8ea1752ba2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-4910000000-b9b12bedec01d664e3b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0754900000-bc9e16fa598dd50df6a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0932000000-87395da0bf95d8b35fb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-1900000000-e739cb3bf12c02238147	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10273497

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)- (CHEM044513)

Structure for CHEM044513: Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)-