ContaminantDB: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) salt (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:45:53 UTC

Update Date

2016-11-09 01:15:10 UTC

Accession Number

CHEM015202

Identification

Common Name

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) salt (1:1)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
BISMUTH citric acid	Generator
Ventrisol-polfa	MeSH
De-noltab	MeSH
Biselic	MeSH
Bismofarma	MeSH
Tripotassium-dicitrato bismuthate	MeSH
Sucrato	MeSH
Bi-citrate	MeSH
Colloidal bismuth subcitrate	MeSH
Bismuth subcitrate	MeSH
Bismuth tripotassium dicitrate	MeSH
Gastrodenol	MeSH
DeNol	MeSH
De-nol	MeSH
Bismuth citrate	MeSH
Bismuth(3+) ion 2-hydroxypropane-1,2,3-tricarboxylic acid	Generator

Chemical Formula

C₆H₅BiO₇

Average Molecular Mass

398.079 g/mol

Monoisotopic Mass

397.984 g/mol

CAS Registry Number

813-93-4

IUPAC Name

bismuth(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate

Traditional Name

bismuth(3+) ion citrate

SMILES

[Bi+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C6H8O7.Bi/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3

InChI Key

ANERHPOLUMFRDC-UHFFFAOYSA-K

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
Tertiary alcohol
Carboxylic acid salt
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	16.4 g/L	ALOGPS
logP	0.69	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	140.62 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.14 m³·mol⁻¹	ChemAxon
Polarizability	14.23 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-c5bea8f65059a0544d8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000900000-c5bea8f65059a0544d8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000900000-c5bea8f65059a0544d8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-d5482dadf4be336c7f7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-d5482dadf4be336c7f7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000900000-d5482dadf4be336c7f7f	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

13135

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

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) salt (1:1) (CHEM015202)

Structure for CHEM015202: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) salt (1:1)