ContaminantDB: calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

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

Record Information

Version

1.0

Creation Date

2017-04-10 16:47:09 UTC

Update Date

2017-04-10 16:51:40 UTC

Accession Number

CHEM055821

Identification

Common Name

calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylic acid	Generator

Chemical Formula

C₁₀H₁₀CaO₅

Average Molecular Mass

250.263 g/mol

Monoisotopic Mass

250.015 g/mol

CAS Registry Number

Not Available

IUPAC Name

calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

Traditional Name

calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

SMILES

[Ca++].CCC([O-])=C1C(=O)CC(CC1=O)C([O-])=O

InChI Identifier

InChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2/b9-6-;

InChI Key

NLKUPINTOLSSLD-BORNJIKYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Vinylogous acids

Sub Class

Not Available

Direct Parent

Vinylogous acids

Alternative Parents

Substituents

Vinylogous acid
Carboxylic acid salt
Cyclic ketone
Ketone
Carboxylic acid derivative
Organic calcium salt
Carboxylic acid
Enolate
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	1.8 g/L	ALOGPS
logP	1.18	ALOGPS
logP	0.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.27 m³·mol⁻¹	ChemAxon
Polarizability	19.86 Å³	ChemAxon
Number of Rings	1	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	splash10-0udi-0090000000-4b8cf7e74e9375bc584f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-4b8cf7e74e9375bc584f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0090000000-4b8cf7e74e9375bc584f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-3aaf4476314c8517c8f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-3aaf4476314c8517c8f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-3aaf4476314c8517c8f6	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

Not Available

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

calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate (CHEM055821)

Structure for CHEM055821: calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate