ContaminantDB: Bismuth subgallate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:49:23 UTC

Update Date

2026-05-14 19:38:21 UTC

Accession Number

CHEM019106

Identification

Common Name

Bismuth subgallate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Basic bismuth 3,4,5-trihydroxybenzoate	ChEBI
Basisches wismutgallat	ChEBI
Dermatol	ChEBI
Gallic acid bismuth basic salt	ChEBI
Wismutgallathydroxid	ChEBI
Basic bismuth 3,4,5-trihydroxybenzoic acid	Generator
Gallate bismuth basic salt	Generator
Bismuth subgallic acid	Generator
Bismuth;5-carboxy-3-hydroxybenzene-1,2-diolic acid;hydroxide	Generator
Bismuth subgallate hydrate	MeSH
Bismuth subgallate	MeSH
Dermatol ointment	MeSH

Chemical Formula

C₇H₅BiO₆

Average Molecular Mass

394.091 g/mol

Monoisotopic Mass

393.989 g/mol

CAS Registry Number

99-26-3

IUPAC Name

2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid

Traditional Name

bismuth(3+) ion 5-carboxy-3-hydroxybenzene-1,2-bis(olate) hydroxide

SMILES

O.[Bi+3].OC(=O)C1=CC([O-])=C([O-])C([O-])=C1

InChI Identifier

InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3

InChI Key

JAONZGLTYYUPCT-UHFFFAOYSA-K

Chemical Taxonomy

Description

belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenoxide
Phenol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic hydroxide
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

bismuth coordination entity (CHEBI:31292 )

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	44.8 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.72	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.36 m³·mol⁻¹	ChemAxon
Polarizability	14.01 Å³	ChemAxon
Number of Rings	1	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	splash10-0udi-0000900000-e7da280b0569b5a6042e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000900000-e7da280b0569b5a6042e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000900000-e7da280b0569b5a6042e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-906605e76482485a4577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-906605e76482485a4577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0009000000-906605e76482485a4577	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

DB13909

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

Bismuth subgallate

Chemspider ID

Not Available

ChEBI ID

31292

PubChem Compound ID

73415769

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

Bismuth subgallate (CHEM019106)

Structure for CHEM019106: Bismuth subgallate